Quantum-chemical calculations on isomers of C5O

被引：1

作者：

Chen, Hui-Fen ^{[1
]}

Chou, Sheng-Lung ^{[1
]}

Wu, Yu-Jong ^{[1
]}

Cheng, Bing-Ming ^{[1
]}

机构：

[1] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 913卷 / 1-3期

关键词：

Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Vibrational frequency; Carbon monoxides; Spectroscopic constants; BASIS-SETS; DENSITY; MOLECULES; ENERGIES; EXCHANGE; SPECTRUM; MONOXIDE; CCO;

D O I：

10.1016/j.theochem.2009.07.017

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：

For C5O as five structural isomers we calculated the properties energy, geometry, vibrational wavenumbers, infrared intensities, rotational parameters and dipole moment with density functionals of two types - B3LYP and PW91PW91. We applied time-dependent density functional theory to calculate the energies and oscillator strengths of electronic transitions for these isomers. These data might assist an identification of these species in the laboratory and in space. (C) 2009 Elsevier B.V. All rights reserved.

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页码：58 / 62

页数：5

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