Additivity of atomic static polarizabilities and dispersion coefficients |
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Authors: | Young Kee Kang Mu Shik Jhon |
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Affiliation: | (1) Department of Chemistry, Korea Advanced Institute of Science and Technology, 150, Chongyangni, Seoul, Korea |
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Abstract: | A new empirical method is proposed to evaluate the average molecular polarizabilities assuming the additivity of atomic static polarizability. Atomic static polarizability for each atom in a particular valence state is obtained. Calculated molecular polarizabilities of 94 non-halogenated compounds and of the bases in nucleic acids show the excellent agreement with experimental data.To check the further validity of this method, dispersion coefficients for CH4, C2H6, C3H8,n–C4H10,n–C5H12,n–C6H14,n–C7H16,n–C8H18, H2, H2O and NH3 are obtained from a sum of atomic terms using a London-type formula, and are compared with the accurate values of dipole oscillator strength distribution (DOSD) method. The results show the excellent agreement between theory and experiment. |
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Keywords: | Atomic static polarizabilities Dispersion coefficients |
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