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Nonempirical Calculations on Excited States: The Ethylene Molecule
Abstract
A series of nonempirical calculations are reported on the excited states of the ethylene molecule using a recent minimum basis set LCAO MO SCF wavefunction. For the lowest excited singlet state of ethylene (1B3u) the coupling between the π electrons and σ electrons is significant: the excitation energy being decreased from 11.98 to 10.17 eV and the oscillator strength from 1.03 to 0.73. This coupling has little effect on the triplet state. In the next higher approximation (the random-phase approximation) the excitation energy is further decreased to 9.44 eV and the transition moment to 0.51. With the use of accurate LCAO MO SCF wavefunctions, it is felt that the methods presented here will provide a basis for the theoretical interpretation of electronic spectra.
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Citations
Cited by
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Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
Coupled-cluster theory in quantum chemistry
Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343
Zhao, Y., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp066479k · Cited by 1,316
Huron, B., Malrieu, J. P., & Rancurel, P. (1973) · The Journal of Chemical Physics · doi:10.1063/1.1679199 · Cited by 1,294
Beyond the random-phase approximation: A new approximation scheme for the polarization propagator
Schirmer, J. (1982) · Physical Review A · doi:10.1103/physreva.26.2395 · Cited by 1,112
Metadata
- Authors
- Dunning, T. H., & McKoy, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1967-09-01
- Volume
- 47
- Issue
- 5
- Pages
- 1735-1747
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2003577463
- Cited by
- 294
- References
- 0
- FWCI
- 8.62
- Type
- journal article
- Language
- en
- Open access
- closed
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