Načítá se...

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...

Celý popis

Uloženo v:
Podrobná bibliografie
Vydáno v:Proc Natl Acad Sci U S A
Hlavní autoři: Caldwell, Dennis, Redington, Patrick, Eyring, Henry
Médium: Artigo
Jazyk:Inglês
Vydáno: National Academy of Sciences 1979
Témata:
On-line přístup:https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC383758/
https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592668/
https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.76.7.3042
Tagy: Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!