Photodissociation of water. I. Electronic structure calculations for the excited states
โ Scribed by van Harrevelt, Rob; van Hemert, Marc C.
- Book ID
- 111860018
- Publisher
- American Institute of Physics
- Year
- 2000
- Tongue
- English
- Weight
- 431 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.481153
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๐ SIMILAR VOLUMES
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 (appro
Using a recently modified INDO method the equilibrium intermolecular distance and heats of formation of various types of molecular complexes (CT, HB, CTTS, etc.) have been calculated. The results obtained are in reasonable agreement with available ab initio studies.