Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems
(1974) Theoretica Chimica Acta — Vol. 36, n° 2, p. 109-115 (1974)
Files
No attached file found for this publication.
Details
- Authors
- Abstract
- 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.
- Affiliations
Citations
Deplus, A., Leroy, G., & Peeters, D. (1974). Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems. Theoretica Chimica Acta, 36(2), 109-115. https://doi.org/10.1007/BF00554342 (Original work published 1974)