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Configuration interaction studies of the excited states of water

Winter, N. W. and Goddard, W. A., III and Bobrowicz, F. W. (1975) Configuration interaction studies of the excited states of water. Journal of Chemical Physics, 62 (11). pp. 4325-4331. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120809-083128186

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Abstract

We report the results of extensive configuration interaction studies on 16 excited states of water. These states can be accurately described as corresponding to excitation from one of the highest two molecular orbitals (1b_1 or 3a_1) of the ground state into either the 3s or one of the three 3p Rydberg orbitals. The results provide the most accurate and consistent treatment of these states to date (within 0.1 eV for all known transitions) and form a reliable basis for the assignment of the photon and electron impact spectra of H_2O.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.431002DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v62/i11/p4325_s1PublisherUNSPECIFIED
Additional Information:© 1975 American Institute of Physics. Received 27 December 1974. Supported by a grant (PF-042) from the President's Fund of Caltech. Partially supported by a grant (GP-40783X) from the National Science Foundation The authors wish to thank Dr. S. Trajmar, Dr. A. Chutjian, and.Dr. R. Hall for many helpful discussions and for making their experimental results available prior to publication. The programming assistance of Ms. J. Frawley is also gratefully acknowledged.
Funders:
Funding AgencyGrant Number
Caltech President’s FundPF-042
NSFGP-40783X
Subject Keywords:WATER, ELECTRON=(HYPHEN)=MOLECULE COLLISIONS, ENERGY SPECTRA, EXCITED STATES, CONFIGURATION INTERACTION
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics5025
Classification Code:PACS: 31.15.V-
Record Number:CaltechAUTHORS:20120809-083128186
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120809-083128186
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33039
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:09 Aug 2012 17:31
Last Modified:26 Dec 2012 15:54

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