Wavepacket Propagation in the Determination of Microscopic Eigenenergies: I: The Spectral Method

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 5 Issue 4 (2000) pp 175-180

Wavepacket Propagation in the Determination of Microscopic Eigenenergies: I: The Spectral Method

Aletha M. Nowak and Larry Eno*

Department of Chemistry, Clarkson University, Potdsdam, NY, 13699-5810

Published online: 1 August 2000

Abstract. Examining the relationship between chemical structure and dynamics should be fundamental to the undergraduate study of microwave systems. With this in mind wavepacket propagation, which is traditionally used in application to dynamical problems, is used here as the foundation for determining eigenenergies. The system is propagated in space and time from an initial wavepacket as in a traditional dynamic study. We then proceed to determine eigenenergies from the appearance of resonances in a spectrum of energies that is generated from the spatial projection of the wavepacket onto the initial wavepacket. Application of the spectral method is made to a classic electronic structure problem; resonances are observed at energies which match the know energy structure of the problem. Finally, the relevance of wavepacket propagation to the elucidation of structure and dynamics at the undergraduate level is discussed.

Key Words: In the Classroom; physical chemistry; quantum

(*) Corresponding author. (E-mail: ko00@clarkson.edu)

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