Ab initio study of perturbations between the X 1Σ+g and b 3Σ−g states of the C2 molecule

Autor:	C. W. Kern, M. L. Sink, R. H. Pritchard, Stephen R. Langhoff, Mark J. Boyd, S. J. Strickler
Rok vydání:	1977
Předmět:	Matrix (mathematics) Intersystem crossing Basis (linear algebra) Chemistry Ab initio quantum chemistry methods Ab initio General Physics and Astronomy Molecule Physical and Theoretical Chemistry Atomic physics Coupling (probability) Wave function
Zdroj:	The Journal of Chemical Physics. 67:1051
ISSN:	0021-9606
DOI:	10.1063/1.434929
Popis:	We report ab initio calculations of the energies and wavefunctions for the X 1Σ+g and b 3Σ−g states of C2 at several levels of accuracy. The best calculations, using a double‐zeta basis of Gaussian‐lobe functions and including dσ and dπ functions and extensive CI, give good agreement with experimental potential curves. These wavefunctions are used to compute spin–orbit coupling between the two states. The results agree well with the matrix elements obtained from the perturbations observed by Ballik and Ramsay. Some implications of our results for the theory of intersystem crossing are discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::56855662867b805264dd6ec2c64ad3ec https://doi.org/10.1063/1.434929 Zobrazit plný text záznamu