Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems. I. Saturated hydrocarbons
(1974) Theoretica Chimica Acta — Vol. 36, n° 2, p. 109-115 (1974)
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- Abstract
- Ab initio calculations on simple saturated hydrocarbons have been carried out using a basis set of orthogonalized hybrid orbitals. A simple parametric procedure is proposed 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.
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Deplus, A., Leroy, G., & Peeters, D. (1974). Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems. I. Saturated hydrocarbons. Theoretica Chimica Acta, 36(2), 109-115. https://hdl.handle.net/2078.5/53274 (Original work published 1974)