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Application of the equations-of-motion method to the excited states of N2, CO, and C2H4

Rose, John and Shibuya, Tai-ichi and McKoy, Vincent (1973) Application of the equations-of-motion method to the excited states of N2, CO, and C2H4. Journal of Chemical Physics, 58 (1). pp. 74-83. ISSN 0021-9606. doi:10.1063/1.1678955.

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We have used the equations-of-motion method to study various states of N2, CO, and ethylene. In this approach one attempts to calculate excitation energies directly as opposed to solving Schrödinger's equation separately for the absolute energies and wavefunctions. We have found that by including both single particle-hole and two particle-hole components in the excitation operators we can predict the excitation frequencies of all the low-lying states of these three molecules to within about 10% of the observed values and the typical error is only half this. The calculated oscillator strengths are also in good agreement with experiment. The method is economical, requiring far less computation time than alternative procedures.

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Additional Information:©1973 The American Institute of Physics. Received 21 January 1972. Work supported by the National Science Foundation. [V.M. was an ]Alfred P. Sloan Foundation Fel1ow. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4405.
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
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Deposited On:12 Jun 2008
Last Modified:08 Nov 2021 21:11

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