A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2(-)

A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2(-)

Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the X(2)B2 state of ScO2 and the 1A1 state of ScO2(-) were computed, employing the augmented correlation-consistent polarized-weighted core-valence quadruple-zeta (aug-cc...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 30(2009), 3 vom: 05. Feb., Seite 337-45
1. Verfasser: Lee, Edmond P F (VerfasserIn)
Weitere Verfasser: Mok, Daniel K W, Chau, Foo-Tim, Dyke, John M
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2009
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Oxides Scandium YUJ4U1EW7R
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