Emission spectroscopy of photodissociating water molecules: A time-independent ab initio study

✍ Scribed by S. Hennig; V. Engel; R. Schinke; V. Staemmler

• Book ID: 103027561
• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 727 KB
• Volume: 149
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)80363-4

✦ Synopsis

We report ab initio calculations of the continuum resonance Raman spectrum of water for excitation in the first absorption band. We include a calculated potential energy surface for the A 'B, state, a calculated %A transition dipole function and a quantum-mechanically exact treatment of the dissociation dynamics for fixed HOH bending angle. Agreement with recent measurements is satisfactory. Finer details such as the large ( ) / (002 ) intensity ratio are well reproduced and explained in terms of Fermi resonances within the ground electronic state.