The reaction mechanisms of molecular systems in the ground singlet state are discriminated with the triplet stability-instability criterion of the restricted Hartree-Fock (RHF) solution for the entire system and with the phtie continuity criterion of the highhesS occupied orbiraf inwaIved. The crite
Group theoretical classification of states of a molecular system at definite states of its constituent parts
β Scribed by I. G. Kaplan; O. B. Rodimova
- Book ID
- 104578867
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 768 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0020-7608
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β¦ Synopsis
Abstract
A method is developed for determining the allowed states of a manyβparticle system at definite states of the subsystems (impurity ion complexes in crystals, nucleon clusters in nuclei, polyatomic molecules). The advantage of the method proposed here over those previously developed is that the present one is independent of the number of particles in the subsystems. Depending on the value of spin S~a~ the subsystems are considered either as bosons or fermions. The representation character expression whose expansion gives all the terms ^2__s__+1^Ξ^(Ξ±)^ with a definite value of total spin of the system is written as the product of permutation and orbital factors. The orbital factor is defined in terms of characters of the local point group representations. Some alternative ways of calculating the permutation factor are discussed: a) with the use of tables of reduction of the unitary transformation group U~2~S~a~+1 in a threeβdimensional rotation group; b) through the plethysm coefficients; and c) in terms of 3__n__jβsymbols of threeβdimensional rotation group. Some examples of application of the method to various systems are presented.
π SIMILAR VOLUMES
## Abstract The considerations of Walsh rules are extended to rationalize the loss of planarity in the ^1,3^__n__Ο\* states of simple carbonyl and thiocarbonyl molecules. The role of Fermi correlation in shaping the differences between conformations in the singlet and the triplet state is emphasize