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Electron Transition Current Density in Molecules. 2. Ab Initio Calculations for Electronic Transitions in Ethylene and Formaldehyde
- Source :
- The Journal of Physical Chemistry A. 102:3352-3357
- Publication Year :
- 1998
- Publisher :
- American Chemical Society (ACS), 1998.
-
Abstract
- We present the first examples of ab initio calculations of electron transition current density (TCD) for vibrational transitions in molecules. The non-Born−Oppenheimer (non-BO) theoretical expressi...
- Subjects :
- Ethylene
Chemistry
Physics::Medical Physics
Transition dipole moment
Formaldehyde
Molecular physics
chemistry.chemical_compound
Computational chemistry
Ab initio quantum chemistry methods
Atomic electron transition
Physics::Atomic and Molecular Clusters
Molecule
Physics::Chemical Physics
Physical and Theoretical Chemistry
Electric dipole transition
Current density
Subjects
Details
- ISSN :
- 15205215 and 10895639
- Volume :
- 102
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry A
- Accession number :
- edsair.doi...........cc83ae6592a22ec6f0777f7715c6d6a0
- Full Text :
- https://doi.org/10.1021/jp972345i