Generalized potential surfaces under inclusion of nuclear motion

✍ Scribed by Thomas Krüger; Karl Jug

• Book ID: 102881018
• Publisher: John Wiley and Sons
• Year: 1987
• Tongue: English
• Weight: 752 KB
• Volume: 8
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540080411

✦ Synopsis

A new method for the solution of the vibronic Schrodinger equation is presented. The proposed approach allows the preservation of the concept of potential surfaces under inclusion of nuclear motion. The dynamical interaction of electrons and nuclei is partially included in the equation determining the potential surfaces. The corresponding electronic wave functions can be used as a basis for a generalized representation. Since the variation principle is involved for the determination of the potential surfaces, the proposed representation may be considered as a generalization of the adiabatic one. As a consequence the vibrational wave equation and the calculation of radiationless transition probabilities is simplified.