Quantum Dynamics of Diatoms in External Fields

Autor: B. Feyen, P. Van Leuven, Jan Broeckhove
Rok vydání: 1995
Předmět:
Zdroj: Structure and Dynamics of Atoms and Molecules: Conceptual Trends ISBN: 9789401041164
DOI: 10.1007/978-94-011-0263-6_4
Popis: In this contribution we present a quantum wavpacket propagation scheme suitable for diatomics interacting with a laser field. It is based on a hybrid representation for the nuclear wavefunction. It has an FFT-grid for the internuclear coordinate and an expansion in spherical harmonics for the angular coordinates. We demonstrate the usefulness of the scheme by considering two applications. One is the multiphoton excitation of Hydrogen Fluoride in an intense infrared laser. The other is the exciation dynamics of singlet states in Boron Hydride, making use of a two-color laser and the non-adiabatic coupling between the states. The latter application involves multiple electronic states and the introduction of a quasi-diabatic basis. In each instance we use ab initio or experimentally determined potentials and dipoles.
Databáze: OpenAIRE