Cubic harmonics in Cartesian coordinates
β Scribed by T. Kwiatkowski; S. Olszewski; A. Wierzbicki
- Book ID
- 104578980
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- English
- Weight
- 983 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0020-7608
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β¦ Synopsis
Abstract
A full set of harmonics which are at the basis of all irreducible representations of the cubic point group and having order l β©½ 16 has been calculated in terms of Cartesian coordinates. Due to their complication, former calculations of harmonics in Cartesian coordinates for half of the irreducible representations did not exceed l = 6. The method presented in this paper is a modification of that originally given by Von der Lage and Bethe; it can be readily applied to the calculation of harmonics of arbitrary order for any irreducible representation of the cubic point group.
π SIMILAR VOLUMES
Modifications are made to a previously published algorithm for constrained optimization in Cartesian coordinates (J. Comp. Chem., 13,240, 1992) to incorporate both fmed and dummy atoms. Standard distance and angle constraints can now be specified with respect to dummy atoms, greatly extending the ra