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Electronic structure of the nitrite ion and related species
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Hirst, David M. and Linnett, J. W. (1965) Electronic structure of the nitrite ion and related species. Journal of Chemical Physics, 43 (10). S74. doi:10.1063/1.1701516 ISSN 00219606.
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Official URL: http://dx.doi.org/10.1063/1.1701516
Abstract
The performance of a number of wavefunctions based on the molecular orbital and valence bond methods and that of nonpaired spatial orbitals (NPSO) has been examined for the four electrons occupying the π orbitals of the nitrite ion. The related two and three π‐electron systems of NO2+ and NO2 have been investigated for the same nuclear arrangement as in the NO2− ion. The performance was judged by calculating (a) the electronic energy; (b) the contributions to this energy from the interelectron repulsion energy and the electron‐core energy; (c) the overlap with the corresponding full configuration‐interaction function; (d) the charge distribution. It was found that the NPSO method produced the most successful functions. The results have been discussed.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 00219606 | ||||
Official Date: | 15 November 1965 | ||||
Dates: |
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Volume: | 43 | ||||
Number: | 10 | ||||
Page Range: | S74 | ||||
DOI: | 10.1063/1.1701516 | ||||
Status: | Peer Reviewed | ||||
Description: | Data sourced from: Butterworth, J. (1966). Report of the Vice Chancellor 1965-66. Coventry : University of Warwick. |
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