Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
110 (1999), S. 8525-8532
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The ground state potential energy surface of the Ar–N2 van der Waals complex is evaluated using the coupled cluster singles and doubles model, including connected triples corrections (CCSD(T)) and the aug-cc-pVTZ basis set extended with midbond functions. From the calculated ab initio potential the rovibronic spectroscopic properties are determined and compared with the available experimental data. Considerable improvement is obtained when four of the potential parameters are refined based on the Ar–14N2 rotational transition frequencies. The small discrepancies remaining demonstrate that the coupled cluster method can be used to predict the spectroscopic properties of van der Waals complexes. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.478760
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