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an average 'hole-potential' method for studying properties of molecules in excited states: a test calculation on thiophosgene
- Source :
- Chemical Physics Letters. 75:57-61
- Publication Year :
- 1980
- Publisher :
- Elsevier BV, 1980.
-
Abstract
- An average hole-potential method (AHP) for studying molecular electronic structures and properties in excited states is suggested. The improved virtual orbitals (IVOs) prepared by this method are adapted to all possible transitions on the average. AHP calculations performed on the excited states of thiophosgene at the CNDO/2 level yield encouraging results.
- Subjects :
- Thiophosgene
Imagination
media_common.quotation_subject
General Physics and Astronomy
Potential method
Computer Science::Computers and Society
CNDO/2
chemistry.chemical_compound
chemistry
Atomic orbital
Yield (chemistry)
Excited state
Molecule
Physical and Theoretical Chemistry
Atomic physics
media_common
Subjects
Details
- ISSN :
- 00092614
- Volume :
- 75
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........20dbe3b5b080cae5b22f79dc7379fe97
- Full Text :
- https://doi.org/10.1016/0009-2614(80)80463-5