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On the calculation of the relativistic long-range coefficient W4

✍ Scribed by António J.C. Varandas

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
218 KB
Volume
27
Category
Article
ISSN
0009-2614

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✦ Synopsis

It is shown that the coefficient WQ of the leading relativistic correction to the London dispersion energy may be simply calculated by a variation-perturbation method previously used for the non-relativistic terms. W4 is calculated for a pair of interacting hydrogen atoms and good accuracy is attained by using as variation function a single 2p Slater-type orbital (STO) with optimized frequency-dependent exponent. A second relativistic contribution, Uz, is obtained without any extra effort.

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