On the derivation of symmetry adapted perturbation theories
β Scribed by A.T. Amos
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 354 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Symmclry-adapted pcrlurbntion theories published so far are criticised. I<stra conditions imposed in most of these formalisms arc found to be not al.,~ays physically adcquatz. N'e conclude that the form&m proposed by Hirschfclder 2nd Silbey is ihc mosl appropriate.
The generalized version of the symmetry adapted cluster theory (GSAC) which has been developed recently is nearly sizeconsistent and applicable to general classes of nonclosed-shell systems. The generality and the accuracy of the method have been tested for the symmetric dissociation of H,O. The ele
The interactions of two consecutive pyrimidines in DNA with their adjacent residues decrease under photoinduced reaction to the CPD lesion. DFT-SAPT predicts a loss in the interaction energy of 5.8 kcal mol Γ1 , mostly due to weakening of Hbonding, as shown on p. 1251 by M. SchΓΌtz et al.