A carregar...
On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory
A theoretical model is presented for deriving effective diabatic states based on ab initio self-consistent field valence bond (VBSCF) theory by reducing the multi-configurational VB Hamiltonian into an effective two-state model. We describe two computational approaches for the optimization of the ef...
Na minha lista:
| Main Authors: | , |
|---|---|
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2008
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2736346/ https://ncbi.nlm.nih.gov/pubmed/18828577 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp803050e |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|