On the negative dipole moment derivatives of HRgX (Rg=He, Ar, Kr; X=F, Cl) molecules |
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Authors: | Sean AC McDowell |
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Institution: | Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK |
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Abstract: | The large dipole moment and the negative dipole moment derivatives with respect to H–Rg displacement of the neutral HRgX (Rg=He, Ar, Kr; X=F, Cl) molecules have been rationalised by a charge/charge flux/dipole flux decomposition of the charge density using the ChelpG method. This approach was also applied to the hydrogen halides HF and HCl for the sake of comparison. It was found that the dipole moment of HRgX is dominated by the large positive charge contribution while the negative dipole moment derivative of HRgX is due to the dominance of the negative charge flux contribution. |
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Keywords: | Dipole moment Dipole moment derivative Rare-gas molecule Electron density Atomic charges |
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