Wave packet dynamics on multiply-valued potential surfaces: Report on work in progress

✍ Scribed by Benjamin Hall; Erik Deumens; Yngve Öhrn; John R. Sabin

• Book ID: 104577291
• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 206 KB
• Volume: 112
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.23190

✦ Synopsis

Abstract

A perennial problem in quantum scattering calculations is reducing the 3__N__ degrees of freedom (three for each atom or electron present) to a more computationally manageable number, while still retaining the information present in each degree of freedom. We present a method of extracting a nonadiabatic, multiply‐valued potential‐energy surface from electron nuclear dynamics (Deumens et al., Rev Mod Phys, 1994, 66, 917) trajectories; we then perform nuclear wave packet dynamics on that surface and calculate differential cross sections for two‐center, one‐active‐electron systems. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012