Computational studies of CO and CO+:: Density functional theory and time-dependent density functional theory

被引：7
|
作者：
Marshall, Delmar [1 ]
机构：
[1] Amrita Vishwa Vidyapeetham, Dept Phys, Kollam 690525, Kerala, India
来源：
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER | 2008年 / 109卷 / 15期
关键词：
carbon monoxide; density functional theory; potential energy surfaces; molecular electronic states; electron correlations;
D O I：
10.1016/j.jqsrt.2008.05.005
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
Potential energy curves, equilibrium interatomic distances, term energies and harmonic vibration frequencies for the 16 lowest states of neutral carbon monoxide and the six lowest states of singly ionized carbon monoxide are Calculated by density functional theory (DFT) and linear-response time-dependent density functional (LR-TDDFF) theory. The results are compared with experimental data. The two theories, DFT and LR-TDDFT, are described briefly. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：2546 / 2560
页数：15
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