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Theoretical investigation of the character of the electronic states of H2O along a linear dissociation path leading to OH + H

✍ Scribed by G. Theodorakopoulos; I.D. Petsalakis; R.J. Buenker

Book ID: 103026011
Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 463 KB
Volume: 138
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80344-5

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✦ Synopsis

A series of MRD CI calculations is presented for the linear asymmetric dissociation of singlet states of the water molecule. The present calculations complement previous work on HzO, providing further information on conical intersections in the higher excited states and on the nature and dissociation limits of the third 'A' state in C, symmetry, which is shown to correlate with the ion-pair limit (OH-+ H + ). At large distances the ion-pair state is no longer the third 'A' species as other states, corresponding to the OH (X *II ) + H (2s,2p) dissociation limit, are then lower in energy.

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