Open AccessSemiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface
Author(s) -
Riccardo Conte,
Apurba Nandi,
Chen Qu,
Qi Yu,
Paul L. Houston,
Joel M. Bowman
Publication year - 2022
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/acs.jpca.2c06322
Subject(s) - semiclassical physics , anharmonicity , potential energy surface , fermi resonance , potential energy , physics , atomic physics , conformational isomerism , chemistry , quantum mechanics , ab initio , molecule , quantum
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