| A new theory for symmetric orbital and tensor |
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| 作者姓名： | 周泰锦 |
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| 作者单位： | Department of Chemistry，Institute of Physical Chemistry，State Key Laboratory for Physical Chemistry of Solid Surface，Xiamen University，Xiamen 361005，China |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina . |
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| 摘 要： | Ｐｏｉｎｔｇｒｏｕｐｓｙｍｍｅｔｒｉｅｓａｒｅｅｓｓｅｎｔｉａｌｔｏｔｈｅｉｌｌｕｓｔｒａｔｉｏｎｏｆｔｈｅｒｅｌａｔｉｏｎｓｈｉｐｓｂｅｔｗｅｅｎｍｏｌｅｃｕｌａｒｓｔｒｕｃｔｕｒｅｓａｎｄｐｒｏｐｅｒｔｉｅｓ,ｔｈｅｓｔａｔｅｌａｂｅｌｉｎｇａｎｄｓｐｅｃｔｒｏｓｃｏｐｉｃｓｅｌｅｃｔｉｏｎｒｕｌｅｓ,ａｓｗｅｌｌａｓｔｈｅｓｉｍｐｌｉｆｉｃａｔｉｏｎｏｆｔｈｅｏｒｅｔｉｃａｌｃａｌｃｕｌａｔｉｏｎｓｏｆｑｕａｎｔｕｍｃｈｅｍｉｓｔｒｙ.Ｉｎｔｈｅｐｏｉｎｔｇｒｏｕｐｔｈｅｏｒｙ,ｈｏｗｅｖｅｒ…
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| 收稿时间： | 20 October 1997 |
A new theory for symmetric orbital and tensor |
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| Taijin Zhou.A new theory for symmetric orbital and tensor[J].Science in China(Chemistry),1998,41(3):285-294. |
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| Authors: | Taijin Zhou |
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| Institution: | (1) Department of Chemistry, Institute of Physical Chemistry, State Key Laboratory for Physical Chemistry of Solid Surface, Xiamen University, 361005 Xiamen, China |
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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 an N th 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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| Keywords: | symmetric orbital symmetric tensor irreducible tensor point group |
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