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Economical treatments of relativistic effects and electron correlation in WH6

Citation

Hertwig, RH and Koch, W and Yates, BF, Economical treatments of relativistic effects and electron correlation in WH6, Journal of Computational Chemistry, 19, (14) pp. 1604-1611. ISSN 0192-8651 (1998) [Refereed Article]

DOI: doi:10.1002/(SICI)1096-987X(19981115)19:14<1604::AID-JCC6>3.0.CO;2-N

Abstract

The equilibrium geometries and relative stabilities of several structural isomers of tungsten hexahydride, WH 6, have been obtained at different levels of quantum chemical calculations. The performance of various strategies to (i) include electron correlation, viz. density functional theory based approaches, Møller/Plesset perturbation and coupled cluster theory, and to (ii) account for scalar relativistic effects, viz. various relativistic effective core potentials, first order perturbation theory, a quasi-relativistic treatment employing a Pauli Hamiltonian, and use of the Douglas/Kroll operator, are compared to the best theoretical data available. It is shown that relativistic and electron correlation effects are most important for the high-symmetry species, that these effects give rise to opposite trends in relative energies, and that overall the relativistic effects dominate. The most efficient way to incorporate relativistic effects appears to be via the use of relativistic effective core potentials, while the correlation energies are best taken account of using a conventional method such as CCSD(T). © 1998 John Wiley & Sons, Inc.

Item Details

Item Type:Refereed Article
Research Division:Chemical Sciences
Research Group:Other Chemical Sciences
Research Field:Organometallic Chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding Knowledge
Objective Field:Expanding Knowledge in the Chemical Sciences
Author:Yates, BF (Professor Brian Yates)
ID Code:14067
Year Published:1998
Web of Science® Times Cited:5
Deposited By:Chemistry
Deposited On:1998-08-01
Last Modified:2011-08-09
Downloads:0

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