Analytic nuclear gradients for oriented external electric fields are derived in principal axis and local molecular reference frames and applied to field-dependent optimizations of cis- and trans-formanilide.
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physics.chem-ph 2years
2026 2verdicts
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Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
citing papers explorer
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Analytic nuclear gradients including oriented external electric fields in a molecule-fixed frame
Analytic nuclear gradients for oriented external electric fields are derived in principal axis and local molecular reference frames and applied to field-dependent optimizations of cis- and trans-formanilide.
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On the existence of distinct equilibrium configurations under orienting external electric fields
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.