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An ab initio calculation of the absorption cross section of water in the first absorption continuum

✍ Scribed by Volker Engel; Reinhard Schinke; Volker Staemmler

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
571 KB
Volume
130
Category
Article
ISSN
0009-2614

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✦ Synopsis

We present a complete ab initio study of the photodissociation of water in the first absorption band includmg a calculated excited-state potential and a calculated transition dipole function. The dynamical treatment is based on the IOS approximation for the rotational degree of freedom. The vibrationally coupled equations are solved exactly using polar coordinates. Agreement with the experimental absorption spectrum is excellent and even the "vibrational" structures are reproduced. A dynamical interpretation of these structures in terms of features of the ,& 'B, surface is given.

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