Charge-partition pathways in strong-field photoionization of carbonyl sulfide monomers and dimers

Cangtao Yin; Chao He; Markus Meuwly; Stefan Willitsch; Xinyue Zhang

Charge-partition pathways in strong-field photoionization of carbonyl sulfide monomers and dimers

T0 review · 0 major / 5 minor · reviewed 2026-07-10 · grok-4.5

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Pith's one-line read Strong-field ionization of OCS reveals distinct charge-partition pathways for monomers versus dimers.

desk verdict Clean simultaneous VMI of OCS monomer and dimer strong-field channels; dimer assignments rest on a transparent Coulomb model but are backed by KER scaling and intensity dependence. read the letter →

arxiv 2607.08167 v1 pith:T7GBMS4I submitted 2026-07-09 physics.chem-ph

Chao He , Xinyue Zhang , Cangtao Yin , Markus Meuwly , Stefan Willitsch This is my paper

classification physics.chem-ph

keywords strong-fieldionizationvelocity-mapimagingcarbonylsulfideCoulombexplosionmoleculardimerschargeseparationkinetic-energyrelease

verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper shows that intense femtosecond laser pulses drive carbonyl sulfide (OCS) into different fragmentation routes depending on whether the molecule is alone or loosely bound as a dimer. Velocity-map images of the kinetic energies and angles of OCS2+, S+, and CO+ fragments, read together with calculated potential-energy surfaces, map two-body and three-body breakups of singly and doubly ionized monomers. Features that cannot be produced by isolated molecules—near-zero-momentum spots, low-energy isotropic rings, and high-energy anisotropic rings—are assigned to charge-separation channels of doubly, triply, and quadruply charged dimers. The work therefore supplies a single experimental picture of how charge localization inside one molecule gives way to intermolecular charge sharing once weak van-der-Waals contacts appear.

What carries the argument

Velocity-map imaging of total kinetic-energy release and angular distributions of mass-selected fragments, interpreted with multireference potential-energy surfaces of OCS+ and OCS2+ and a simple Coulomb-point-charge model of dimer separation.

What would settle it

A coincidence measurement that detects the neutral or charged co-fragment of each OCS2+ event and shows either no partner of the predicted mass or a kinetic-energy correlation inconsistent with the assigned (2+,3+,4+) charge partitions.

Watch

Extended reading notes

Core claim

The near-zero-momentum component, low-energy isotropic feature, and high-energy anisotropic rings observed in the OCS2+ velocity-map images arise from charge-separation breakup of multiply charged OCS dimers—(OCS)2 2+ o OCS2+ + OCS, (OCS)2 3+ o OCS2+ + OCS+, and (OCS)2 4+ o OCS2+ + OCS2+—and cannot be explained by monomer ionization alone.

Load-bearing premise

The high-energy rings are assigned to specific dimer charge states by treating the fragments as point charges whose entire Coulomb energy becomes kinetic energy, producing distances that match known neutral-dimer bond lengths.

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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Desk Editor's Note

read the letter

The useful takeaway is that this group has a solid VMI data set that puts monomer and dimer strong-field channels of OCS under the same 775 nm, 150 fs conditions and shows that the high-KER anisotropic rings in the OCS2+ images cannot come from monomers alone. That simultaneous comparison is the real increment; the individual monomer channels were already mapped by Masuoka, Endo, Lomas and others, and Ding’s COLTRIMS work already sorted the dimer isomers.

What they do well is straightforward. The S+ and CO+ images cleanly separate the low-KER OCS+ two-body channels from the ~4.5 eV CO+ + S+ Coulomb explosion of OCS2+, and the intensity dependence matches the expected charge-state ladder. The MRCI PESs and Franck–Condon factors are competent and line up with the literature appearance energies. Data are deposited; methods are reproducible. The R0 near-zero feature is correctly assigned to the bound X3Σ−/a1Δ/b1Σ+ manifold of OCS2+.

The soft spot is exactly the one the stress-test flags: R2 (~3.5 eV) and R3 (~7 eV) are assigned to (OCS)23+ → OCS2+ + OCS+ and (OCS)24+ → OCS2+ + OCS2+ by treating the fragments as point charges and converting KER into ~4.1 Å separations that match known neutral-dimer geometries. Residual electronic excitation or charge delocalization would shift those numbers. That said, the assignment does not hang only on the absolute distances. The near-exact factor-of-two relation between the two KERs, the exclusive appearance of these rings in the OCS2+ channel once dimers are present (Fig. S1), and consistency with prior four-body coincidence work make the dimer origin robust even if the precise bond lengths carry a modest systematic error. R1 (low-energy isotropic + anisotropic components) as (OCS)22+ → OCS2+ + OCS is more qualitative but still plausible.

This is for people who do Coulomb-explosion imaging or strong-field cluster dynamics. It is incremental, not paradigm-shifting, but the execution is clean and the monomer–dimer bridge under identical conditions is worth having. I would send it to referees without hesitation; a serious editor should not desk-reject it. I would cite the dimer KER features if I were writing on charge partition in small clusters.

Referee Report

0 major / 5 minor

Summary. The manuscript reports a velocity-map imaging study of strong-field multiphoton ionization and fragmentation of OCS monomers and dimers driven by 150 fs, 775 nm pulses. Kinetic-energy-release and angular distributions of OCS^{2+}, S^{+} and CO^{+} are measured at two laser intensities and interpreted with MRCI potential-energy curves for OCS^{+} and OCS^{2+}. Distinct monomer channels are assigned: two-body breakup of OCS^{+} (S^{+} + CO and CO^{+} + S), Coulomb explosion of OCS^{2+} into CO^{+} + S^{+}, and higher-order three-body processes. Features in the OCS^{2+} images that cannot arise from monomers (near-zero-momentum R0, low-energy R1, and high-KER anisotropic rings R2/R3) are attributed to charge-separation breakup of multiply charged dimers: (OCS)_{2}^{2+} o OCS^{2+} + OCS, (OCS)_{2}^{3+} o OCS^{2+} + OCS^{+} and (OCS)_{2}^{4+} o OCS^{2+} + OCS^{2+}. The work thereby presents a unified experimental picture of the transition from intramolecular charge localization in monomers to intermolecular charge partition in weakly bound clusters.

Significance. If the dimer assignments hold, the paper supplies a clean experimental demonstration that strong-field fragmentation signatures evolve continuously from intramolecular bond cleavage to intermolecular Coulomb explosion once weakly bound aggregates are present. The combination of intensity-dependent VMI, mass-selected imaging and supporting MRCI PESs is technically solid and places the monomer channels on firm ground relative to earlier PEPIPICO, COLTRIMS and electron-impact work. The data are deposited at Zenodo, which strengthens reproducibility. The result is of clear interest to the strong-field and cluster-dynamics communities and is suitable for a specialized physical-chemistry journal.

minor comments (5)

Section 3.2.2 and Eq. (1): the point-charge Coulomb conversion is an idealization. A short quantitative estimate of the uncertainty introduced by residual electronic excitation or charge delocalization would make the distance-to-charge-state mapping more transparent, even though the factor-of-two KER ratio and literature consistency already support the assignment.
Figures 2, 4 and 6: the logarithmic color scale used for the OCS^{2+} image is helpful, but the absolute intensity ratios of R1–R3 relative to R0 are not stated; a brief note in the caption or text would aid quantitative comparison.
The three-body channels S3 and C3 are assigned by process of elimination and literature analogy; a sentence acknowledging that coincidence data would be required for definitive sequential-versus-concerted discrimination would be useful.
Typographical consistency: “OCS2+” versus “OCS^{2+}” and occasional missing spaces around “+” in chemical formulae appear throughout the text and should be standardized.
Table 1 and the ESI Franck–Condon table are valuable; a brief cross-reference in the main text to the calculated FC factors for the B^{2}Σ^{+} state would strengthen the S1 assignment.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: experimental KER/angular distributions and independent MRCI PESs drive the assignments; literature dimer geometries and prior KERs serve only as external consistency checks.

full rationale

The paper’s central claims rest on newly recorded VMI images (OCS2+, S+, CO+) at two laser intensities plus independent multireference PES calculations (MCSCF/MRCI/aVTZ) for OCS+ and OCS2+. Monomer channels (S1/C1 from OCS+, S2/C2 from OCS2+ Coulomb explosion, S3/C3 from higher-order or triple ionization) are assigned by matching measured KER peaks and angular anisotropies to calculated asymptotes and Franck–Condon factors, cross-checked against external photoionization and electron-impact literature. Dimer features R1–R3 are identified because (i) the high-KER rings appear only in the OCS2+ mass channel under conditions where (OCS)2+ is observed (Fig. S1), (ii) R3 KER is essentially twice R2, matching the Coulomb scaling for (2+,1+) versus (2+,2+) pairs, and (iii) the point-charge estimate (Eq. 1) of inter-fragment distance (~4.1 Å) falls inside the externally reported neutral-dimer range. No parameter is fitted to a subset of the present data and then re-used as a “prediction”; no uniqueness theorem or ansatz is imported from the authors’ own prior work; and no known empirical pattern is merely renamed. The derivation chain is therefore self-contained and non-circular.

Assumptions & free parameters 2 free parameters · 3 assumptions · 0 invented entities

The paper is primarily experimental. The only free parameters are the two laser intensities used to distinguish channels and the point-charge Coulomb model used to convert measured KERs into inter-fragment distances. Domain assumptions are standard strong-field and VMI premises; no new physical entities are postulated.

free parameters (2)

laser peak intensities = (1.9 and 3.2)×10^13 W cm^-2
Two discrete intensities ((1.9±0.2) and (3.2±0.2)×10^13 W cm^-2) are chosen to turn channels on/off; absolute values carry the usual focal-volume uncertainty.
point-charge Coulomb conversion (Eq. 1) = r ≈ 4.11–4.13 Å for R2/R3
KER is converted to r by assuming U = q1 q2 / (4 π ε0 r) is fully converted to kinetic energy; the resulting r values are then compared with literature dimer distances.

assumptions (3)

domain assumption Fragments of a multiply charged dimer can be treated as point charges whose Coulomb potential is fully converted into kinetic energy on the dissociation timescale.
Invoked in §3.2.2 to assign R2 and R3 to (OCS)2 3+ and (OCS)2 4+.
domain assumption The molecular beam contains a non-negligible dimer fraction even at 1000 ppm dilution, evidenced by the appearance of (OCS)2+ at higher intensity.
Stated in §3.1 and used to justify the dimer origin of R1–R3.
domain assumption MRCI/aVTZ PESs with the chosen active spaces accurately locate the low-lying states of OCS+ and OCS2+ relative to experiment.
Used throughout §3 to assign monomer channels; Table 1 shows agreement within ~0.5 eV of experimental IPs.

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Pith. "Pith review of Charge-partition pathways in strong-field photoionization of carbonyl sulfide monomers and dimers." pith.science (2026). https://pith.science/paper/T7GBMS4I

@misc{pith2026260708167,
  author       = {Pith},
  title        = {Pith review of: Charge-partition pathways in strong-field photoionization of carbonyl sulfide monomers and dimers},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/T7GBMS4I}},
  note         = {Machine review of arXiv:2607.08167}
}

abstract

Strong-field photoionization of molecules and molecular clusters gives rise to a rich variety of fragmentation pathways governed by charge localization and redistribution on ultrafast timescales. Here, we report a velocity-map imaging study of the strong-field photoionization and fragmentation of carbonyl sulfide (OCS) monomers and dimers driven by 150 femtosecond (fs) laser pulses at 775~nm. The images of the total kinetic-energy and angular distributions of the OCS$^{2+}$, S$^+$, and CO$^+$ fragments were interpreted with the help of electronic-structure calculations of the potential energy surfaces for OCS$^+$ and OCS$^{2+}$. We identify distinct dissociation pathways of singly and doubly ionized OCS, including two-body breakup channels of OCS$^+$ into $\mathrm{S}^+ + \mathrm{CO}$ and $\mathrm{CO}^+ + \mathrm{S}$, dissociation of OCS$^{2+}$ into $\mathrm{S}^+ + \mathrm{CO}$$^+$ as well as higher-order three-body fragmentation. In addition, the images of the OCS$^{2+}$ channel exhibit near-zero-momentum components, low-energy isotropic features, and highly anisotropic contributions at high kinetic energies that cannot be explained by monomer ionization alone. Analysis of the KER distributions and angular anisotropies indicates that these features originate from the breakup of multiply charged OCS dimers ((OCS)$_2^{2+}$, (OCS)$_2^{3+}$, and (OCS)$_2^{4+}$) through charge-separation channels. Our results illustrate how dynamic signatures of strong-field fragmentation evolve from intramolecular dissociation in isolated molecules to intermolecular charge separation in weakly bound clusters providing a unified picture of charge-driven dissociation dynamics beyond the single-molecule limit.

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Works this paper leans on

70 extracted references · 70 canonical work pages

[1]

Abernethy and Gareth M

Colin D. Abernethy and Gareth M. Codd and Mark D. Spicer and Michelle K. Taylor , title =. 2003 , volume =

work page 2003
[2]

Arduengo, III, Anthony J. and H. V. Rasika Dias and Richard L. Harlow and Michael Kline , title =. 1992 , volume =

work page 1992
[3]

and Siegfried F

Arduengo, III, Anthony J. and Siegfried F. Gamper and Joseph C. Calabrese and Fredric Davidson , title =. 1994 , volume =

work page 1994
[4]

and Zuccaccia, Daniele and Kovacevic, Anes and Chianese, Anthony R

Appelhans, Leah N. and Zuccaccia, Daniele and Kovacevic, Anes and Chianese, Anthony R. and Miecznikowski, John R. and Macchioni, Aleco and Clot, Eric and Eisenstein, Odile and Crabtree, Robert H. , title =. 2005 , volume =

work page 2005
[5]

Angel Abarca and Pilar G\'omez-Sal and Avelino Mart\'in and Miguel Mena and Josep Mar\'ia Poblet and Carlos Y\'elamos , title =. Inorg. Chem. , year =

work page
[6]

Algorithms for Macromolecular Dynamics and Constraint Dynamics , author =. Mol. Phys. , volume = 34, pages =

work page
[7]

CHARMM: The Biomolecular Simulation Program , author =

work page
[8]

Collisional alignment and molecular rotation control the chemi-ionization of individual conformers of hydroquinone with metastable neon , author=. Nat. Chem. , volume=. 2024 , publisher=

work page 2024

Show all 70 references

[9]

A novel crossed-molecular-beam experiment for investigating reactions of state-and conformationally selected strong-field-seeking molecules , author=. Mol. Phys. , volume=. 2021 , publisher=

2021
[10]

Application of time-sliced ion velocity imaging to crossed molecular beam experiments , author=. Rev. Sci. Instrum. , volume=. 2003 , publisher=

2003
[11]

Isomer-selective dissociation dynamics of 1, 2-dibromoethene ionised by femtosecond-laser radiation , author=. Phys. Chem. Chem. Phys. , volume=. 2025 , publisher=

2025
[12]

Dissociative multiple ionization of carbon dioxide dimers in intense femtosecond laser fields , author=. Phys. Rev. A , volume=. 2022 , publisher=

2022
[13]

A multimass velocity-map and covariance-map imaging study of the dissociative electron ionisation dynamics of carbonyl sulphide (OCS) , author=. J. Phys. B: At. Mol. Opt. Phys. , volume=. 2024 , publisher=

2024
[14]

Doubly ionized OCS bond rearrangement upon fragmentation--experiment and theory , author=. Phys. Chem. Chem. Phys. , volume=. 2023 , publisher=

2023
[15]

Theoretical investigation of the dissociation of OCS2+ in the process OCS (X 1 +)+ hv→ OCS2+→ CO+ (X2 +)+ S+ (4S) , author=. Chem. Phys. , volume=. 1988 , publisher=

1988
[16]

Post-ionization dynamics of the polar molecule OCS in asymmetric laser fields , author=. Front. Chem. , volume=. 2022 , publisher=

2022
[17]

Femtosecond laser induced Coulomb explosion imaging of aligned OCS oligomers inside helium nanodroplets , author=. J. Chem. Phys. , volume=. 2018 , publisher=

2018
[18]

Ultrafast Coulomb explosion imaging of molecules and molecular clusters , author=. Chin. Phys. B , volume=. 2022 , publisher=

2022
[19]

Laser-induced

Schouder, Constant A and Chatterley, Adam S and Pickering, James D and Stapelfeldt, Henrik , journal=. Laser-induced. 2022 , publisher=

2022
[20]

Computational study of the rovibrational spectrum of (OCS) 2 , author=. J. Chem. Phys. , volume=. 2012 , publisher=

2012
[21]

OCS2+ dication spectroscopy and electronic states , author=. Chem. Phys. , volume=. 2008 , publisher=

2008
[22]

Site-specific formation of metastable OCS2+ studied by Auger-electron-ion coincidence method , author=. J. Phys. B: At. Mol. Opt. Phys. , volume=. 2015 , publisher=

2015
[23]

Dissociative single, double, and triple photoionization of OCS in the region h = 20--100 eV studied by mass spectrometry and the photoion--photoion coincidence method , author=. J. Chem. Phys. , volume=. 1991 , publisher=

1991
[24]

Dissociation of the COS+ ion by photoionisation: experiment and ab initio calculations The A- X Franck-Condon energy gap an the A2 , B2 + vibronic state Franck-Condon energy regions , author=. Chem. Phys. , volume=. 1996 , publisher=

1996
[25]

Dissociation of the OCS+ ion in low-lying electronic states studied using multiconfiguration second-order perturbation theory , author=. J. Chem. Phys. , volume=. 2006 , publisher=

2006
[26]

High-Resolution Imaging Study on Photodissociation of OCS+ [A2 = 1/2, 3/2 ( 1 0 3)] , author=. J. Phys. Chem. A , volume=. 2024 , publisher=

2024
[27]

Vibrational state-specific nonadiabatic photodissociation dynamics of OCS+ via A2 1/2 ( 1 0 3) states , author=. J. Chem. Phys. , volume=. 2024 , publisher=

2024
[28]

Imaging the Mode-Selected Predissociation of OCS+ [(v 1 v 2 v 3) B̃2 +] , author=. J. Phys. Chem. A , volume=. 2005 , publisher=

2005
[29]

Strong-field-induced bond rearrangement in triatomic molecules , author=. Phys. Rev. A , volume=. 2019 , publisher=

2019
[30]

Kinetic-energy release in the dissociative double photoionization of OCS , author=. J. Chem. Phys. , volume=. 1992 , publisher=

1992
[31]

Science , volume=

Observation of the Efimov state of the helium trimer , author=. Science , volume=. 2015 , publisher=

2015
[32]

Attosecond physics , author=. Rev. Mod. Phys. , volume=. 2009 , publisher=

2009
[33]

Visualizing Recurrently Migrating Hydrogen in Acetylene Dication<? format?> by Intense Ultrashort Laser Pulses , author=. Phys. Rev. Lett. , volume=. 2007 , publisher=

2007
[34]

Charge resonance enhanced ionization of CO 2 probed by laser Coulomb explosion imaging , author=. Phys. Rev. Lett. , volume=. 2011 , publisher=

2011
[35]

Colloquium: Aligning molecules with strong laser pulses , author=. Rev. Mod. Phys. , volume=. 2003 , publisher=

2003
[36]

Recoil-ion and electron momentum spectroscopy: reaction-microscopes , author=. Rep. Prog. Phys. , volume=. 2003 , publisher=

2003
[37]

The dynamics of small molecules in intense laser fields , author=. Rep. Prog. Phys. , volume=. 2004 , publisher=

2004
[38]

Time-resolved photoelectron angular distributions: concepts, applications, and directions , author=. Annu. Rev. Phys. Chem. , volume=. 2002 , publisher=

2002
[39]

Small rare-gas clusters in soft x-ray pulses , author=. Phys. Rev. Lett. , volume=. 2004 , publisher=

2004
[40]

Radiation Generated by the Ultrafast Migration of a Positive Charge Following<? format?> the Ionization of a Molecular System , author=. Phys. Rev. Lett. , volume=. 2011 , publisher=

2011
[41]

Ionization of clusters in strong x-ray laser pulses , author=. Phys. Rev. Lett. , volume=. 2002 , publisher=

2002
[42]

Time-resolved x-ray imaging of anisotropic nanoplasma expansion , author=. Phys. Rev. Lett. , volume=. 2014 , publisher=

2014
[43]

Velocity map imaging of ions and electrons using electrostatic lenses: Application in photoelectron and photofragment ion imaging of molecular oxygen , author=. Rev. Sci. Instrum. , volume=. 1997 , publisher=

1997
[44]

Cooling of large molecules below 1 K and He clusters formation , author=. J. Chem. Phys. , volume=. 2000 , publisher=

2000
[45]

The dynamics of three-body dissociations of dications studied by the triple coincidence technique PEPIPICO , author=. Mol. Phys. , volume=. 1987 , publisher=

1987
[46]

Dissociation of multiply ionized carbonyl sulfide due to electron impact , author=. J. Chem. Phys. , volume=. 2003 , publisher=

2003
[47]

Fragmentation dynamics of carbonyl sulfide in collision with 500 eV electron , author=. J. Chem. Phys. , volume=. 2016 , publisher=

2016
[48]

Molecular photodissociation dynamics revealed by Coulomb explosion imaging , author=. Phys. Chem. Chem. Phys. , volume=. 2023 , publisher=

2023
[49]

Tracking the nuclear movement of the carbonyl sulfide cation after strong-field ionization by time-resolved Coulomb-explosion imaging , author=. Phys. Rev. A , volume=. 2021 , publisher=

2021
[50]

Single-, double-, and triple-photoionization cross sections of carbonyl sulfide (OCS) and ionic fragmentation of OCS+, OCS 2+, and OCS 3+ , author=. Phys. Rev. A , volume=. 1993 , publisher=

1993
[51]

Anisotropic angular distribution of fragment ions in dissociative double photoionization of OCS , author=. Phys. Rev. A , volume=. 1991 , publisher=

1991
[52]

Dissociation dynamics of doubly-and triply-charged molecules studied by the triple photoelectron--photoion--photoion coincidence method , author=. J. Chem. Phys. , volume=. 1993 , publisher=

1993
[53]

Determining the stereo configuration of carbonyl sulfide dimers using Coulomb-explosion imaging , author=. Phys. Rev. A , volume=. 2021 , publisher=

2021
[54]

Trapping and sympathetic cooling of conformationally selected molecular ions , author=. Phys. Rev. Lett. , volume=. 2024 , publisher=

2024
[55]

Vibrational energy flow in highly excited molecules: Role of intramolecular vibrational redistribution , author=. J. Phys. Chem. , volume=. 1996 , publisher=

1996
[56]

High resolution UV photoelectron spectroscopy of CO+ 2, COS+ and CS+ 2 using supersonic molecular beams , author=. J. Electron Spectrosc. Relat. Phenom. , volume=. 1988 , publisher=

1988
[57]

A photoelectron study of the inner valence molecular orbitals of OCS , author=. Chem. Phys. , volume=. 1990 , publisher=

1990
[58]

and Manby, Frederick R

Werner, Hans-Joachim and Knowles, Peter J. and Manby, Frederick R. and Black, Joshua A. and Doll, Klaus and Hesselmann, Andreas and Kats, Daniel and Koehn, Andreas and Korona, Tatiana and Kreplin, David A. and Ma, Qianli and Miller, III, Thomas F. and Mitrushchenkov, Alexander...
[59]

Predissociation of N2O+ and COS+ ions studied by photoelectron-photoion coincidence spectroscopy , author=. Int. J. Mass Spectrom. Ion Phys. , volume=. 1973 , publisher=

1973
[60]

Ionization of oriented carbonyl sulfide molecules by intense circularly polarized laser pulses , author=. Phys. Rev. A , volume=. 2011 , publisher=

2011
[61]

Photoelectron angular distributions from strong-field ionization of oriented molecules , author=. Nat. Phys. , volume=. 2010 , publisher=

2010
[62]

A second order multiconfiguration SCF procedure with optimum convergence , author=. J. Chem. Phys. , volume=. 1985 , publisher=

1985
[63]

An efficient second-order MC SCF method for long configuration expansions , author=. Chem. Phys. Lett. , volume=. 1985 , publisher=

1985
[64]

Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence , author=. J. Chem. Phys. , volume=. 2019 , publisher=

2019
[65]

MCSCF optimization revisited. II. Combined first-and second-order orbital optimization for large molecules , author=. J. Chem. Phys. , volume=. 2020 , publisher=

2020
[66]

An efficient internally contracted multiconfiguration--reference configuration interaction method , author=. J. Chem. Phys. , volume=. 1988 , publisher=

1988
[67]

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations , author=. Chem. Phys. Lett. , volume=. 1988 , publisher=

1988
[68]

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states , author=. Theor. Chim. Acta. , volume=. 1992 , publisher=

1992
[69]

Configuration interaction calculations on the nitrogen molecule , author=. Int. J. Quantum Chem. , volume=. 1974 , publisher=

1974
[70]

2007 , publisher=

Computational Physics , author=. 2007 , publisher=

2007

Pith tools

Reviewed July 10, 2026 · model on record in the stance chip above.

[1] [1]

Abernethy and Gareth M

Colin D. Abernethy and Gareth M. Codd and Mark D. Spicer and Michelle K. Taylor , title =. 2003 , volume =

work page 2003

[2] [2]

Arduengo, III, Anthony J. and H. V. Rasika Dias and Richard L. Harlow and Michael Kline , title =. 1992 , volume =

work page 1992

[3] [3]

and Siegfried F

Arduengo, III, Anthony J. and Siegfried F. Gamper and Joseph C. Calabrese and Fredric Davidson , title =. 1994 , volume =

work page 1994

[4] [4]

and Zuccaccia, Daniele and Kovacevic, Anes and Chianese, Anthony R

Appelhans, Leah N. and Zuccaccia, Daniele and Kovacevic, Anes and Chianese, Anthony R. and Miecznikowski, John R. and Macchioni, Aleco and Clot, Eric and Eisenstein, Odile and Crabtree, Robert H. , title =. 2005 , volume =

work page 2005

[5] [5]

Angel Abarca and Pilar G\'omez-Sal and Avelino Mart\'in and Miguel Mena and Josep Mar\'ia Poblet and Carlos Y\'elamos , title =. Inorg. Chem. , year =

work page

[6] [6]

Algorithms for Macromolecular Dynamics and Constraint Dynamics , author =. Mol. Phys. , volume = 34, pages =

work page

[7] [7]

CHARMM: The Biomolecular Simulation Program , author =

work page

[8] [8]

Collisional alignment and molecular rotation control the chemi-ionization of individual conformers of hydroquinone with metastable neon , author=. Nat. Chem. , volume=. 2024 , publisher=

work page 2024