Molecular electronic virial theorem

Ravimohan, C. ; Gopinathan, M. S. (1985) Molecular electronic virial theorem Theoretical Chemistry Accounts, 67 (3). pp. 199-209. ISSN 1432-881X

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The partitioning of the molecular electronic energy into true one-electron quantities defined by a molecular electronic virial theorem (MEVT) is studied for a number of molecules. Since the theorem is derived for exact wavefunctions, its applicability to various ab initio wavefunctions at difierent levels of accuracy is examined. The average percentage deviations of the theorem for near Hartree-Fock, double zeta, STO-6G and STO-3G type wave functions are 0.4, 1.7, 2.3 and 3.3, respectively.

Item Type:Article
Source:Copyright of this article belongs to Springer-Verlag.
Keywords:Electronic Energy Partitioning; Molecular Electronic Virial Theorem
ID Code:15102
Deposited On:13 Nov 2010 06:46
Last Modified:02 Jun 2011 07:00

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