DUO #need version from SY
A DUO input file, 45Sc-1H__LYT__DUO.inp, was used to produce the line list for 45Sc-1H.
The ab initio potential energy curves of the singlet terms were adjusted by fitting to the energy term values (J = 12) derived from the experimental spectroscopic constants reported by Ram and Bernarth which cover vibrational excitations with v = 0, 1 (X), v = 0 (A) and v = 0, 1, 2 (B) only. The highest value the total angular momentum J can assume for bound states is found to be J = 59. awc5z/MRCI/ED for all diagonal dipole curves and Off-diagonal dipoles were computed as expectation values of the awc5z/MRCI Spin-orbit curves of ScH for the lowest six electronic states used in this work for the line list. Ab initio electronic angular momentum curves of ScH for the six lowest electronis states. Dipole moment curves of ScH corresponding to the lowest six electronic states used for the line list. Potential energy curves of the six lowest electronic states of ScH used in this work.