Yeager, Danny and McKoy, Vincent and Segal, G. A. (1974) Assignments in the electronic spectrum of water. Journal of Chemical Physics, 61 (3). pp. 755-758. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120814-085344931
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To explain the inelastic feature at 4.5 eV in the spectrum of water and to study its spectrum in some detail, we have carried out several calculations on the excited states of water using the equations‐of‐motion method. We conclude that the calculated vertical excitation energy of 6.9 eV for the ^3B_1 state corresponds to the strong feature at 7.2 eV observed in low‐energy electron scattering spectrum. The 4.5 eV inelastic process almost certainly does not correspond to a vertical excitation of water at the ground state geometry. The other excitation energies and oscillator strengths agree well with experiment.
|Additional Information:||© 1974 American Institute of Physics. Received 3 October 1973. Online Publication Date: 22 August 2003. Contribution No. 4768. Alfred P. Sloan Foundation Fellow.|
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|Official Citation:||Assignments in the electronic spectrum of water Danny Yeager, Vincent McKoy, and G. A. Segal J. Chem. Phys. 61, 755 (1974); http://dx.doi.org/10.1063/1.1682013|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||14 Aug 2012 16:58|
|Last Modified:||26 Dec 2012 15:58|
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