DOI: 10.1063/1.1377604. The rovibrational structure of the Ar–CO complex from a model interaction potential

The rovibrational structure of the Ar–CO complex from a model interaction potential

10.1063/1.1377604

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The full three-variable potential-energy surface for the Ar–CO complex, V(R,θ,rCO), has been calculated using a recently developed scheme which combines density-functional theory (DFT) with the long-range dispersion contributions obtained from perturbation theory. The two adiabatic surfaces given by integration of the full potential over the vibrational coordinate of CO have been then used to calculate the bound states of the van der Waals complex for both vCO=0 and vCO=1. Calculations of the wave functions and of the frequencies of various rotational and rovibrational transitions provide overall good agreement both with the experiments and with the results obtained using the most recent, and more computationally demanding, potential-energy surfaces for the title system.

Bibliography

Gianturco, F. A., & Paesani, F. (2001). The rovibrational structure of the ArâCO complex from a model interaction potential. The Journal of Chemical Physics, 115(1), 249â256.

Authors 2

F. A. Gianturco (first)
F. Paesani (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:18 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 7:11 a.m.)
Indexed	1 year ago (Aug. 28, 2024, 9:07 a.m.)
Issued	24 years, 1 month ago (July 1, 2001)
Published	24 years, 1 month ago (July 1, 2001)
Published Print	24 years, 1 month ago (July 1, 2001)

Funders 0

None

BibTeX

@article{Gianturco_2001, title={The rovibrational structure of the Ar–CO complex from a model interaction potential}, volume={115}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1377604}, DOI={10.1063/1.1377604}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gianturco, F. A. and Paesani, F.}, year={2001}, month=jul, pages={249–256} }

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