The electron density distribution in CN−, LiCN and LiNC. The use of minimal and extended basis set SCF calculations

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Bats, J.W. and Feil, D. (1977) The electron density distribution in CN−, LiCN and LiNC. The use of minimal and extended basis set SCF calculations. Chemical Physics, 26 (1). pp. 79-84. ISSN 0301-0104

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Abstract:Electron density maps are reported for the CN−ion and the LiCN and LiNC molecules, calculated from molecular wave-functions near the Hartree-Fock limit. The electron density distribution derived from CNDO/ 2 wavefunctions does not resemble the ab initio results. The ultimate ability of a minimal basis set to represent the electron density near the Hartree-Fock limit, has been tested. The requirement of N-representability of the trial electron density has been satisfied. It is found that the molecular valence density cannot be reproduced to a satisfactory extent by a minimal set of Slater orbitals, even when the exponents of the basis orbitals are optimized.
Item Type:Article
Copyright:© 1977 Elsevier Science
Link to this item:http://purl.utwente.nl/publications/68013
Official URL:http://dx.doi.org/10.1016/0301-0104(77)87094-8
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