Physical Sciences and Mathematics Commons^™

Line Lists For Lif And Licl In The X1Σ+ Ground State, Dror M. Bittner, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

Vibration–rotation line lists for ⁶LiF, ⁷LiF, ⁶Li³⁵Cl, ⁶Li³⁷Cl, ⁷Li³⁵Cl, and ⁷Li³⁷Cl in the X¹Σ⁺ ground states have been prepared. The rovibrational energy levels have been calculated using potential energy surfaces determined by direct potential-fitting employing the rotational and rovibrational transition frequencies of all isotopologues, and required the inclusion of Born–Oppenheimer breakdown terms. Dipole moment functions calculated ab initio at the MRCI/aug-cc-pwCV5Z level have been used for line strength calculations. Partition functions for temperatures up to 5000 K have been calculated. LiF and LiCl …