Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface

被引：22

作者：

Nikitin, Andrei Vladimirovich ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Atmospher Opt, Lab Theoret Spect, Tomsk 634055, Russia

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2008年 / 252卷 / 01期

关键词：

Methyl chloride; Vibrational Energy levels; Isotopic species; Ab initio potential energy surface;

D O I：

10.1016/j.jms.2008.06.001

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The vibrational levels for two isotopic species of methyl chloride have been calculated in the region 03500 cm(-1) from the ab initio potential energy surface (PES). The isotopic shift of vibrational levels of molecules (CH3Cl)-C-12-Cl-35 and (CH3Cl)-C-12-Cl-37 has been calculated. The correlation consistent basis sets cc-pVTZ and cc-pVQZ are employed to calculate energy values for 7957 and 3758 points correspondingly from a large domain of the nine-dimensional internal coordinate space. The analytic global PES is fitted with the standard deviation of 4.5 cm(-1). (C) 2008 Elsevier Inc. All rights reserved.

引用

页码：17 / 21

页数：5

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