NDDO MO calculations II. All-valence non-empirical NDDO MO calculations on PO43-, SO42-, and ClO4-

Mehrotra, Prem K. ; Chandrasekhar, Jayaraman ; Manoharan, Periakaruppan T. ; Subramanian, Sankaran (1976) NDDO MO calculations II. All-valence non-empirical NDDO MO calculations on PO43-, SO42-, and ClO4- Theoretical Chemistry Accounts, 41 (3). pp. 257-262. ISSN 1432-881X

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Official URL: http://www.springerlink.com/content/w6r12187786781...

Related URL: http://dx.doi.org/10.1007/BF01151960

Abstract

All-valence nonempirical NDDO MO calculations employing point charge core approximation have been performed on PO43-, SO42- and ClO4-. Orbital energies and atomic population agree reasonably well with theab initio results and the agreement is superior to other semi-empirical Zero Differential Overlap methods.

Item Type:Article
Source:Copyright of this article belongs to Springer-Verlag.
Keywords:NDDO; PO43-; SO42-; ClO4-
ID Code:7538
Deposited On:25 Oct 2010 11:13
Last Modified:30 May 2011 07:04

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