using the group symmetrical localized molecular orbitals (SLhfOs) as configuration-generating orbitals (CGOs) of many-electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space-and spin-adapted antis
β¦ LIBER β¦
Using group (or Loge) functions to explore the transferability of chemical bonds
β Scribed by M. Sanchez; R. Daudel; P. D. Dacre; R. McWeeny; S. Kwun; C. Valdemoro
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- English
- Weight
- 384 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
β¦ Synopsis
Abstract
The transferability of bonds in a set of small molecules has been explored. The molecular waveβfunctions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.
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