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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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.
|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.|
|Subject Keywords:||WATER, ELECTRON=(HYPHEN)=MOLECULE COLLISIONS, ENERGY SPECTRA, EXCITED STATES, CONFIGURATION INTERACTION|
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|Classification Code:||PACS: 31.15.V-|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||09 Aug 2012 17:31|
|Last Modified:||26 Dec 2012 15:54|
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