Vibrationally averaged post Born-Oppenheimer isotopic dipole moment calculations approaching spectroscopic accuracy |
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Authors: | Arapiraca A F C Jonsson Dan Mohallem J R |
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Institution: | Laborato?rio de A?tomos e Mole?culas Especiais, Departamento de Fi?sica, ICEx, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil. |
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Abstract: | 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. |
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