ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Results from high-level ab initio calculations on NeF, ArF, KrF, XeF, and XeCl are reported and compared to experiment and to previous calculations. CCSD(T) results for NeF and ArF ground state potentials show agreement with experimental potentials to within the probable uncertainty of the measurement. In addition to CCSD(T), multireference averaged coupled-pair functional calculations are performed on KrF, XeF, and XeCl as well as calculation of spin–orbit coupling of the noble gas atom. Very good agreement with experiment is observed for XeF using this technique, while poor agreement is observed for KrF; this casts some doubt on the experimental potential for KrF. Results for XeCl show semiquantitative agreement with experiment. Finally, the potentials for the charge-transfer states of XeF, XeCl, and KrF and their spectroscopic constants are presented. Improved agreement over previous calculations is observed with some experimental measurements of these constants, for XeCl in particular. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1337056
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