MRCI calculations for the low-lying electronic states of ScH and ScD
کد مقاله : 1266-PHYSCHEM20
زینب بیگلری *
چکیده مقاله:
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-reference configuration interaction method with large active space and basis sets. Potential energy and transition dipole moments have 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 of Hydrogen and Deuterium. The spectroscopic parameters of the bound states were determined for ScH and ScD, which agree well with available experimental results.
کلیدواژه ها:
MRCI; potential energy curves; transition dipole moment; excited electronic states; ScH; ScD
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