MRCI calculations for the low-lying electronic states of ScH and ScD

Ab initio potential energy curves and transition dipole moments have been calculated for the X1Σ+, A1Δ, B1Π,a3Δ, b3Π, c3Σ+, 13Φ, 23Π, 13Σ−, 23Δ, 15Π, 15Φ, 15Σ− and 15Δ states of scandium hydride, ScH, using the multi-referenceconfiguration interaction method with large active space and basis sets. Potential energy and transition dipole momentshave been computed from 0.5 Ǻ to 20.0 Å, and were used to calculate average lifetimes of excited state vibrational levels.The Deuterium isotope effect of this molecule is also investigated in the LEVEL program using different mass ofHydrogen and Deuterium. The spectroscopic parameters of the bound states were determined for ScH and ScD, whichagree well with available experimental results.

Keywords:

MRCI , potential energy curves , transition dipole moment , excited electronic states , ScH , ScD