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
Full text not available from this repository.
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 |
Repository Staff Only: item control page
