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Author: Laerdahl, J.K.

Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt-, Au2, and AuHg+

Wesendrup, R.; Laerdahl, J.K.; Schwerdtfeger, P. (1999)

An open access copy of this article is available and complies with the copyright holder/publisher conditions.Nonrelativistic and scalar relativistic pseudopotential calculations were carried out for the isoelectronic series of diatomic molecules AuPt-, Au2, and AuHg+ at the Hartree-Fock, second-order Møller-Plesset (MP2), and coupled-cluster [CCSD(T)] level. For Au2 we performed large scale fully relativistic Dirac-Hartree-Fock and MP2 benchmark calculations in order to test the reliability of the... [Journal Article]

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