Vibrational calculation for the HOCO radical and the cis-HOCO anion.
作者： Mirjana Mladenović
DOI: 10.1063/1.4732150
关键词: Atomic physics 、 Chemistry 、 Adiabatic process 、 Ion 、 Perturbation theory 、 Vibrational energy relaxation 、 Vibrational partition function 、 Configuration interaction 、 Quartic function 、 Projection (linear algebra)
摘要: We present numerically exact vibrational transitions for trans-HOCO, cis-HOCO, and cis-HOCO− the quartic force fields of Fortenberry et al. [J. Chem. Phys. 135, 134301 (2011)10.1063/1.3643336; J. 214303 (2011)10.1063/1.3663615], obtained by means a computational strategy based on discrete variable representation. Several adiabatic projection schemes have been employed to characterize levels study relevance intermode coupling (vibrational mixing). Our results help clear up large discrepancy between previously reported perturbation theory configuration interaction predictions torsional frequency.
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