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A new theory for symmetric orbital and tensor

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Abstract

A general method to construct symmetric orbital (SO) is proposed. For all point groups, the corresponding SOs can be uniquely formulated. Due to the closure of SOs with regard to the multiplication operation, the direct products of SOs form anNth-rank SO tensor (SOT) group. Moreover, the matrix elements between SOTs can be automatically divided into physical factors and geometric factors. Consequently, the traditional coupling coefficients can be discarded and thus the present method significantly reduces the computation efforts as compared with the irreducible tensor method.

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Authors and Affiliations

  1. Department of Chemistry, Institute of Physical Chemistry, State Key Laboratory for Physical Chemistry of Solid Surface, Xiamen University, 361005, Xiamen, China

    Taijin Zhou

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  1. Taijin Zhou
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Project supported by the National Natural Science Foundation of China

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Zhou, T. A new theory for symmetric orbital and tensor. Sc. China Ser. B-Chem. 41, 285–294 (1998). https://doi.org/10.1007/BF02879709

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  • DOI: https://doi.org/10.1007/BF02879709

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