A carregar...
Density matrix method for orbital localization
A method is presented for localizing molecular orbitals, based on diagonalizing subunits of the density matrix. First, nonbonding orbitals are found by diagonalizing the monatomic subunits; then, diatomic σ or π bonding and antibonding orbitals are obtained from the diatomic subunits for all bonded...
Na minha lista:
| Main Authors: | , , |
|---|---|
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
1979
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC383758/ https://ncbi.nlm.nih.gov/pubmed/16592668 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|