ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
High-level ab initio quantum-mechanical methods have been used to study the HFS molecule. The most advanced method involves a triple-zeta plus double polarization plus f functions (TZ2P+f) basis set in conjunction with the single- and double-excitation coupled-cluster method perturbatively including connected triple excitations, i.e., CCSD(T). Two of the three fundamental vibrational frequencies are in decided disagreement with experiment.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.462055