Vibrationally averaged post Born-Oppenheimer isotopic dipole moment calculations approaching spectroscopic accuracy.
We report an upgrade of the Dalton code to include post Born-Oppenheimer nuclear mass corrections in the calculations of (ro-)vibrational averages of molecular properties. These corrections are necessary to achieve an accuracy of 10(-4) debye in the calculations of isotopic dipole moments. Calculations on the self-consistent field level present this accuracy, while numerical instabilities compromise correlated calculations. Applications to HD, ethane, and ethylene isotopologues are implemented, all of them approaching the experimental values.
Laboratório de Átomos e Moléculas Especiais, Departamento de Física, ICEx, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil.
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AF
Arapiraca
Dan
D
Jonsson
J R
JR
Mohallem