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Heavy atom tunneling in chemical reactions: study of H + LiF collisions

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P. F. Weck, N. Balakrishnan

Chemical Physics · Submitted 26 Feb 2005

abstract compiled · 2026-09-23 · no language-model review

The authors' main claim Chemical reactivity is found to be significantly enhanced by vibrational excitation at low temperatures, although reactivity appears much less favorable than non-reactive processes due to the inefficient tunneling of the relatively heavy fluorine atom strongly bound in van der Waals complexes.

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arXiv IDphysics/0502145 (version 1)
Pith ID7RYGD64Z, Pith's permanent record of this paper and its review
CitationN. Balakrishnan, P. F. Weck. "Heavy atom tunneling in chemical reactions: study of H + LiF collisions." arXiv:physics/0502145 (2005). https://pith.science/paper/7RYGD64Z
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The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.

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Compiled by classifier-1.13.0 via TypeSafe API, question bank abstract-p1-20260923, 2026-09-23: 1 request, 5,137 input tokens.

What the abstract itself states, as probabilities: claims first 0.03 · states limitation 0.76 · human participants 0.01 · controlled comparison 0.06 · randomized assignment 0.01 · states quantitative result 0.65 · compares with prior results 0.14 · mentions code or data availability 0.02.

The abstract, sentence by sentence

arXiv listing abstract v1. Results and the main claim are underlined; .

The H+LiF(X 1Sigma+,v=0-2,j=0)-->HF(X 1Sigma+,v',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [J. Chem. Phys. 119, 10088 (2003)]. Calculations have been performed for zero total angular momentum for translational energies from 10-7 to 10-1 eV. Initial-state selected reaction probabilities and cross sections are characterized by resonances originating from the decay of metastable states of the H...F-Li and Li...F-H van der Waals complexes. Extensive assignment of the resonances has been carried out by performing quasibound states calculations in the entrance and exit channel wells. Chemical reactivity is found to be significantly enhanced by vibrational excitation at low temperatures, although reactivity appears much less favorable than non-reactive processes due to the inefficient tunneling of the relatively heavy fluorine atom strongly bound in van der Waals complexes.

background contribution method result interpretation main claim

What the classifier reports for each sentence. The number is the probability it gave the label.
#sentencerolethe authors' own workstates the main conclusionstrength
s0 The H+LiF(X 1Sigma+,v=0-2,j=0)-->HF(X 1Sigma+,v',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [J. Chem. contribution 0.93 0.79 0.03 asserted 0.92
s1 Phys. 119, 10088 (2003)]. method 0.68 0.05 0.01 unclear 0.92
s2 Calculations have been performed for zero total angular momentum for translational energies from 10-7 to 10-1 eV. method 0.99 0.95 0.02 asserted 0.98
s3 Initial-state selected reaction probabilities and cross sections are characterized by resonances originating from the decay of metastable states of the H...F-Li and Li...F-H van der Waals complexes. result 0.98 0.89 0.08 asserted 1.00
s4 Extensive assignment of the resonances has been carried out by performing quasibound states calculations in the entrance and exit channel wells. method 0.87 0.95 0.04 asserted 1.00
s5 Chemical reactivity is found to be significantly enhanced by vibrational excitation at low temperatures, although reactivity appears much less favorable than non-reactive processes due to the inefficient tunneling of the relatively heavy fluorine atom strongly bound in van der Waals complexes. result 0.74 0.94 0.83 asserted 1.00

What kind of paper the classifier reports this is: simulation study 1.00 · evidence from simulation or computation 1.00.

What was examined, and what was not

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Every quoted sentence on this record is the authors'. Every label is from Pith's closed vocabulary, with the probability shown beside it. Every number in the measurements table is the authors', checked by code. Record as JSON

The paper
Original abstract

The H+LiF(X 1Sigma+,v=0-2,j=0)-->HF(X 1Sigma+,v',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [J. Chem. Phys. 119, 10088 (2003)]. Calculations have been performed for zero total angular momentum for translational energies from 10-7 to 10-1 eV. Initial-state selected reaction probabilities and cross sections are characterized by resonances originating from the decay of metastable states of the H...F-Li and Li...F-H van der Waals complexes. Extensive assignment of the resonances has been carried out by performing quasibound states calculations in the entrance and exit channel wells. Chemical reactivity is found to be significantly enhanced by vibrational excitation at low temperatures, although reactivity appears much less favorable than non-reactive processes due to the inefficient tunneling of the relatively heavy fluorine atom strongly bound in van der Waals complexes.

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