Electronic structure and vibrational spectra of X20H20 (X = C, Si, Ge, Sn):: A theoretical study

被引：4

作者：

Ramachandran, G ^{[1
]}

Manogaran, S ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 730卷 / 1-3期

关键词：

C20H20; Si20H20; Ge20H20; Sn20H20; geometry; vibrational spectra;

D O I：

10.1016/j.theochem.2005.04.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Optimized geometries, HOMO-LUMO gaps, vertical ionization potentials and electron affinities are obtained using HF, and B3LYP methods with 6-31 1G** basis set for C20H20, Si20H20 and Ge20H20. For germanium and tin analogues, B3LYP calculations are performed with LANL2DZ effective core potential. Electron correlation is included by doing MP2 calculation. The harmonic frequencies of all the compounds are obtained using B3LYP with 6-31 1G** and/or LANL2DZ basis sets. The force field and vibrational spectra are analyzed and 74 symmetry unique non-redundant local force constants are evaluated. Probable assignments are proposed for all the fundamentals based on the potential energy distribution. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：171 / 176

页数：6

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