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Simple Estimations of Dynamic Polarizabilities and Dispersion Coefficients Using the Spectral Moment Method

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Abstract

A modification of the spectral moment technique is suggested to calculate the frequency-dependent polarizabilities α (i ω ) and α ( ω ) and the corresponding dispersion constants. Unlike the previous schemes, this method uses the spectral moments S q with positive values of q. Both variational and nonvariational methods are tested. An effective nonvariational procedure is worked out which isolates a regular (odd) component from the Brown–Rebane functional for ωα (iω ). Fast convergence to exact values is achieved by using a suitable renormalization of the electron transition pseudospectrum. The method is illustrated by the semiempirical and ab initio calculations of molecular systems of various classes.

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Authors
  1. A. V. Luzanov
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  2. A. D. Bochevarov
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Luzanov, A.V., Bochevarov, A.D. Simple Estimations of Dynamic Polarizabilities and Dispersion Coefficients Using the Spectral Moment Method. Journal of Structural Chemistry 41, 733–741 (2000). https://doi.org/10.1023/A:1004841614781

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  • DOI: https://doi.org/10.1023/A:1004841614781

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