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AB initio calculations for the 3d-exponent of...
Journal article

AB initio calculations for the 3d-exponent of phosphorus and sulphur

Abstract

On the basis of calculations with contracted gaussians it is found that 3d-orbitals of phosphorous and sulphur are rather insensitive to their molecular environment. As a reasonable approximation, the 3d-exponent may be taken equal to 0.9 of the Slater 3s-exponent.

Authors

Keeton M; Santry DP

Journal

Chemical Physics Letters, Vol. 7, No. 1, pp. 105–106

Publisher

Elsevier

Publication Date

October 1, 1970

DOI

10.1016/0009-2614(70)80260-3

ISSN

0009-2614

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