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Three-dimensional wavepacket calculation for the photodissociation of water in the A state

✍ Scribed by Michael von Dirke; Reinhard Schinke

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 424 KB
Volume: 196
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85927-3

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✦ Synopsis

We present an exact three-dimensional wavepacket calculation for the photodissociation of water in the first absorption band using the ab initio potential energy surface of Staemmler and Palma. The results are compared with two-dimensional calculations in which the bending angle is frozen and (approximate) three-dimensional calculations in which the rotational degree of freedom of the product is treated within the rotational sudden approximation. It is found that the diffuse structures superimposed on the broad absorption spectrum become even more diffuse when the bending degree of freedom is treated exactly.

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