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Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems

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Deplus, André [UCL] Leroy, George [UCL] Peeters, Daniel [UCL]

Ab initio calculations on simple saturated hydrocarbons have been carried out using a basis set of orthogonalized hybrid orbitals. We propose a simple parametric procedure based on the observed transferability of Fock matrix elements calculated in this basis set. Some applications are performed in order to test this simplified non empirical method.

Document type Article de périodique (Journal article)
Publication date 1974
Language Anglais
Journal information "Theoretica Chimica Acta" - Vol. 36, no. 2, p. 109-115 (1974)
Publisher Springer
issn 0040-5744
Publication status Publié
Affiliation UCL - SC/CHIM - Département de chimie
Links
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Bibliographic reference Deplus, André ; Leroy, George ; Peeters, Daniel. Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems. In: Theoretica Chimica Acta, Vol. 36, no. 2, p. 109-115 (1974)
Permanent URL http://hdl.handle.net/2078.1/93508