The rovibrational structure of the He-CO complex from a model interaction potential

Citation
Fa. Gianturco et F. Paesani, The rovibrational structure of the He-CO complex from a model interaction potential, MOLEC PHYS, 99(9), 2001, pp. 689-698
Citations number
44
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
99
Issue
9
Year of publication
2001
Pages
689 - 698
Database
ISI
SICI code
0026-8976(200105)99:9<689:TRSOTH>2.0.ZU;2-Z
Abstract
The full dimensional potential energy surface for the He-CO complex, V(R, t heta, r(CO)), has been calculated using a recently developed scheme which c ombines density functional theory with the long range dispersion contributi ons obtained from perturbative theory. Then the two adiabatic surfaces obta ined by the integration of the full potential over the vibrational coordina te of CO have been used to calculate the bound states of the van der Waals complex for both nu (CO) = 0 and nu (CO) = 1. Calculations of the wavefunct ions and of the frequencies of various rotational and rovibrational transit ions is seen to provide good overall agreement with the available experimen ts on the title system.