The improvement proposed by ShuMa and Easa to the variational calculation of multipoie pokuizabdities of atoms has been applied to molecules. The convergence of the technique appears to be fair but the accuracy of the results is stron& dependent on the quality of the initial wavefunction. in the cas
A variational method for calculating dynamic polarizabilities
✍ Scribed by Hendrik F. Hameka; E. Nørby Svendsen
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- English
- Weight
- 335 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
We investigate whether or not a previously proposed variation‐perturbation method for calculating static polarizabilities can be used also to calculate dynamic polarizabilities. We find that the method can be used for frequencies below the first excitation frequency of the system. By amending and supplementing the procedures for solving the second‐order equations we can obtain the same accuracy for dynamic polarizabilities as in the previous procedure for static polarizabilities.
📜 SIMILAR VOLUMES
The finite field method of obtaining static multipole polarizabilitics is extended to the calculation of dynamic polarizabilitics. The first-order frequency dependent wavcfunction is obtained variationally using a trial function, h(w) Q,(O). I,!J~(O) is the first-order wavcfunction obtained in the s
A varintionrd method for cnlculnting an approximate excited-state wavefunction which has maximum overlnp with the corresponding exact wavefunction. recently employed by Messmer. is rederived from n generalization of the classical procedure of Weinstein. The method requires knc.&dge of the appropriat
A varMlon-perturbation method has been used to calculate the dynamic polarizabllities al(w) and Q,,(W) of the hydrogen molecule. Values have been obtained for frequencies below the first exatation for a fned bond len@h of I.4 au.