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- W2010135013 abstract "Abstract Certain first and second derivatives of the dipole moment function for SF 6 have been calculated from ab initio molecular orbital theory in the finite difference approximation. All calculations were carried out in normal coordinates with an experimental force field and geometry. A double-zeta basis with d -functions on the sulfur was employed. Calculated harmonic frequencies in cm −1 are 1084 (ω 3 ) and (648(ω 4 ) and calculated intensities in km/mole are 1612 (ν 3 ) and 209 (ν 4 ). Second derivatives of the dipole moment function for ν 1 + ν 3 x and ν 2 a +ν 3 x in units of e-amu −1 A are 0.0552 and −0.0119, respectively. A comparison with the values determined from an STO-3G basis is presented together with a comparison of the derived quantities from experiment." @default.
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- W2010135013 date "1982-01-01" @default.
- W2010135013 modified "2023-10-12" @default.
- W2010135013 title "An ab initio calculation of first and second derivatives of the electric dipole moment function for certain infrared-active modes of SF6" @default.
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- W2010135013 doi "https://doi.org/10.1016/0584-8539(82)80104-9" @default.
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