期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3072360
关键词
argon; carbon compounds; coupled cluster calculations; dissociation energies; gallium compounds; hydrogen neutral atoms; ionisation; krypton; molecular configurations; potassium; sulphur compounds
资金
- Conselho Nacional de Desenvolvimento Cientfico e Tecnologico
- Fundacao de Apoio a Ciencia e Tecnologia do Espirito Santo (Brazilian Agencies)
Douglas-Kroll-Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions (XZP, X=D, T, and Q, respectively) for the atoms H-Ar and DZP and TZP for K-Kr are presented. They have been determined from the corresponding nonrelativistic basis sets generated previously by Jorge We have recontracted the original XZP basis sets, i.e., the values of the contraction coefficients were reoptimized using the relativistic DKH Hamiltonian. The effect of DKH at the coupled-cluster level of theory on the ionization energy of some atoms and dissociation energy and geometric parameters for a sample of molecules is discussed. Our results were compared with theoretical and experimental values reported in the literature.
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