The theory of low-energy eIectron--molecule scattering by T-mat&x expzmston in A2 basis orbitak is gerxeraEzed to in-&de coupling with molectdaz vibration. A mixed basis set of scatteredelectron orbit& and vibrational functians is used. The resuSting integrals are shown to be ordy mar@naEy more diff
Biorthonormal electronic basis sets in the theory of electron transfer reactions
β Scribed by J.P. Dahl; J. Ulstrup
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 228 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The Levich and Dogonadze theory of redox reactions in solutions is regarded as a suitable model to discuss the nature of quantumeffects in electron transfer. In Section I the quantum mechanical framework-first order perturbation theory and the Born-Oppenheimer approximation-is reviewed; an inaccurac
A thorough investlgatlon ot the proper scheme to correct for basis set superpositlon errors is performed for the He dimer withm the CEPA(1) method. The BSSE proves. even for this small system, extremely difficult to avoid, and it is m no way negligible. Through comparison wth perturbation-theory est