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Equations-of-motion method including renormalization and double-excitation mixing

Shibuya, Tai-Ichi and Rose, John and McKoy, Vincent (1973) Equations-of-motion method including renormalization and double-excitation mixing. Journal of Chemical Physics, 58 (2). pp. 500-507. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120809-105141718

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Abstract

The equations‐of‐motion method is discussed as an approach to calculating excitation energies and transition moments directly. The proposed solution [T. Shibuya and V. McKoy, Phys. Rev. A 2, 2208 (1970)] of these equations is extended in two ways. First we include the proper renormalization of the equations with respect to the ground state particle‐hole densities. We then show how to include the effects of two‐particle‐hole components in excited states which are primarily single‐particle‐hole states. This is seen to be equivalent to a single‐particle‐hole theory with a normalized interaction. Applications to various diatomic and polyatomic molecules indicate that the theory can predict excitation energies and transition moments accurately and economically.


Item Type:Article
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http://dx.doi.org/10.1063/1.1679230 DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v58/i2/p500_s1PublisherUNSPECIFIED
Additional Information:© 1973 The American Institute of Physics. Received 20 August 1971. Work supported in part by a grant from the National Science Foundation.
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics4317
Record Number:CaltechAUTHORS:20120809-105141718
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120809-105141718
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33047
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:09 Aug 2012 23:23
Last Modified:26 Dec 2012 15:55

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