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

✍ Scribed by Delmar Marshall

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
484 KB
Volume
109
Category
Article
ISSN
0022-4073

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✦ Synopsis

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-TDDFT) theory. The results are compared with experimental data. The two theories, DFT and LR-TDDFT, are described briefly.

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