Sökning: onr:"swepub:oai:research.chalmers.se:22f89e00-21ca-4689-ac98-ca1b1482025c" >
Applications of CASSCF
Abstract
Ämnesord
Stäng
- Multiconfigurational wave functions are necessary in a number of applications such as breaking of bonds and curve crossing problems. One of the most important multiconfigurational methods is CASSCF. Three applications are discussed here: cis-trans isomerization, as a reasonably simple curve crossing problem. Curve crossing connected to electron-transfer contains the additional problem that the electronic interaction vertical bar Delta vertical bar may tend to zero. The electron pair transfer problem includes multiconfigurational wave functions and requires a very accurate calculation of the interaction between two configurations, the charged and spin-coupled configurations.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- superconductivity
- rhodopsin
- electron-transfer
- gap
- quantum theory
- surface hopping
- many-particle systems
- model
- superconductivity
- bathorhodopsin
- Cooper pair
- vision
- localization
- photoprocess
- CASSCF
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas