Publication Type:

Journal Article

Authors:

Marshall, D.

Source:

Journal of Quantitative Spectroscopy and Radiative Transfer, Volume 109, Number 15, p.2546-2560 (2008)

URL:

http://www.scopus.com/inward/record.url?eid=2-s2.0-49749113967&partnerID=40&md5=00a5869011b7a35a699753ef296d0025

Keywords:

Carbon monoxide, Computational studies, Density functional theory, Discrete Fourier transforms, Electric reactors, Electron correlations, electron density, Experimental data, experimental study, Frequency response, Harmonic vibrations, Interatomic distances, Linear responses, Molecular electronic states, Phase equilibria, Potential energy, Potential energy curves, Potential energy surfaces, Probability density function, theoretical study

Abstract:

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. © 2008 Elsevier Ltd. All rights reserved.

Notes:

cited By (since 1996)3

Cite this Research Publication

D. Marshall, “Computational studies of CO and CO+: Density functional theory and time-dependent density functional theory”, Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 109, pp. 2546-2560, 2008.