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Nonempirical Calculations on Excited States: The Ethylene Molecule

Dunning, Thom. H. and McKoy, Vincent (1967) Nonempirical Calculations on Excited States: The Ethylene Molecule. Journal of Chemical Physics, 47 (5). pp. 1735-1747. ISSN 0021-9606.

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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 (^1B_(3u)) 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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Additional Information:© 1967 American Institute of Physics. Received 2 March 1967. We wish to thank Dr. W. E. Palke and Professor W. N. Lipscomb for communication of results prior to publications and to acknowledge the use of the matrix diagonalization routine of Mr. S. Persselin. One of us (T.H.D.) thanks the Woodrow Wilson Foundation for fellowship support.
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Caltech Gates and Crellin Laboratories of Chemistry3527
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ID Code:33211
Deposited By: Tony Diaz
Deposited On:15 Aug 2012 21:58
Last Modified:26 Dec 2012 15:59

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