Exact thermal rotational spectrum of a two-dimensional rigid rotor obtained using Gaussian wave packet dynamics

Journal Article · Mon Jul 01 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449515· OSTI ID:5796895

Reimers, J R; Heller, E J

The exact thermal rotational spectrum of a two-dimensional rigid rotor is obtained using Gaussian wave packet dynamics. The spectrum is obtained by propagating, without approximation, infinite sets of Gaussian wave packets. These sets are constructed so that collectively they have the correct periodicity, and indeed, are coherent states appropriate to this problem. Also, simple, almost classical, approximations to full wave packet dynamics are shown to give results which are either exact or very nearly exact. Advantages of the use of Gaussian wave packet dynamics over conventional linear response theory are discussed. 21 references.

• Research Organization: California Univ., Ja Jolla; Washington Univ., Seattle
• OSTI ID: 5796895
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
MOLECULES
SPECTRA
WAVE PACKETS
WAVE PROPAGATION