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Electronic excitations of benzene from the equations of motion method

Rose, John B. and Shibuya, Tai-Ichi and McKoy, Vincent (1974) Electronic excitations of benzene from the equations of motion method. Journal of Chemical Physics, 60 (7). pp. 2700-2702. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120810-071605499

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Abstract

We have used the equations of motion method to calculate the excitation energies and intensities of several transitions in benzene. The ordering of the singlet and triplet states of B_(2u), B_(1u), and E_(1u) symmetry agrees with experiment and the error in the calculated frequencies ranges from 3% to 25%. This error range is reasonable considering the relatively small basis set used. The most extensive calculation included 10 hole and 28 particle states and shows the effect of changes in the sigma core for each transition. The calculated transition moment of 1.74 a.u. for the ^1A_(1g)→^1E_(1u) transition agrees well with the experimental value of 1.61 a.u.


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http://dx.doi.org/10.1063/1.1681430DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v60/i7/p2700_s1PublisherUNSPECIFIED
Additional Information:© 1974 American Institute of Physics. Received 22 March 1973. Online Publication Date: 22 August 2003. Work supported by the National Science Foundation. Contribution No. 4663.
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics4663
Record Number:CaltechAUTHORS:20120810-071605499
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120810-071605499
Official Citation:Electronic excitations of benzene from the equations of motion method John B. Rose, Tai‐Ichi Shibuya, and Vincent McKoy J. Chem. Phys. 60, 2700 (1974); http://dx.doi.org/10.1063/1.1681430
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33071
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:10 Aug 2012 14:52
Last Modified:26 Dec 2012 15:55

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