화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.12, 5634-5638, 1999
Infrared absorption line strengths of the Na center dot center dot center dot FH van der Waals molecule
The dipole moment function of the Na FH van der Waals molecule obtained in accurate multireference configuration interaction calculations and the recently published ab initio potential energy surface for NaFH [Topaler et al., J. Chem. Phys. 108, 5349 (1998)] have been used to predict the infrared absorption line strengths of Na...FH for several fundamental and overtone transitions. The fundamental excitation of the HF stretch mode in Na...FH is enhanced by a factor of 2.2 compared to the isolated HF molecule, and the first and second overtones are enhanced by factors of 21 and 53, respectively.