GVVPT2 Multireference Perturbation Theory Description of Diatomic Scandium, Chromium, and Manganese

With relatively simple model spaces derived from valence bond models, a straightforward zero-order Hamiltonian, and the use of moderate-sized Dunning-type correlation consistent basis sets (cc-pVTZ, aug-cc-pVTZ, and cc-pVQZ), the second order generalized Van Vleck perturbation theory (GVVPT2) method...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (18), p.4590-4601
Hauptverfasser:	Tamukong, Patrick K, Theis, Daniel, Khait, Yuriy G, Hoffmann, Mark R
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Chromium Constants Electron states Ground state Mathematical models Perturbation theory Spectroscopy
Online-Zugang:	Volltext
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