van der Waals vibrational modes of the pentacenexR complexes (R = Ne, Ar, Kr)

Journal Article · Tue Nov 01 04:00:00 EST 1983 · J. Chem. Phys.; (United States)

OSTI ID:5576711

Leutwyler, S; Schmelzer, A; Meyer, R

The vibrational van der Waals modes of the pentacenexR van der Waals complexes (R = Ne, Ar, Kr) were theoretically studied. Empirical model calculations according to the method of Ondrechen et al. yielded the pentacenexR potential surfaces. One- and two-dimensional vibrational calculations were performed using two different numerical treatments, yielding the vibrational energies and wave functions of the intermolecular pentacenexR motions, as well as tunnel splittings and tunneling rates. Estimates for the three-dimensional case were derived from the results for one and two dimensions. Anharmonic coupling between the three van der Waals modes are shown to be relatively unimportant. However, partial counterrotation of the whole complex in space, balancing vibrational angular momentum, turned out to have a sizable effect on one of the modes. The calculated results were compared with available experimental data.

• Research Organization: Physikalisch-Chemisches Institut der Universitaet Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
• OSTI ID: 5576711
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:9; 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
ANHARMONIC OSCILLATORS
COUPLING
ELECTRONIC EQUIPMENT
ENERGY LEVELS
EQUIPMENT
EXCITED STATES
MECHANICS
OSCILLATORS
QUANTUM MECHANICS
SEMICLASSICAL APPROXIMATION
VIBRATIONAL STATES