Abstract
The 2Π ground electronic state of the sulfur fluoride radical has been characterized by high-level ab initio methods, employing the CCSD(T) method with large, augmented correlation-consistent basis sets including aug-cc-pVTZ, aug-cc-pwCVTZ, and aug-cc-pVQZ. Anharmonic vibrational wave functions have been computed, and previously unavailable transition moments and infrared intensities have been obtained along with dipole moments for the lower vibrational states. A refined theoretical prediction is made for the dipole moment μ e, and the performance of the CCSD(T) method with the above basis sets is investigated for several other molecular constants for which experimental values are available.
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