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中国物理学会期刊

等价电子耦合波函数的构造和矩阵元计算

CSTR: 32037.14.aps.48.1593

CONSTRUCTION AND CALCULATION OF COUPLED WAVE FUNCTIONS AND MATRIX ELEMENTS OF OPERATORS FOR EQUIVALENT ELECTRONS

CSTR: 32037.14.aps.48.1593
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  • 按(U,D)L-LSQ-R耦合格式构造等价电子耦合波函数(这里U(D)是自旋向上(向下)电子的轨道角动量,Q是准旋,R是自旋-准旋交换算符),只需对半满壳层计算耦合波函数,其它电子数耦合波函数可通过准旋升、降算符和自旋-准旋交换算符的作用得到.对p,d,f,g壳层进行了耦合波函数和产生-湮没算符约化矩阵元计算.理论分析和实际计算表明,(U,D)L-LSQ-R耦合格式比一般LS耦合格式更便于计算.

     

    The coupled wave functions for equivalent electrons are constructed by (U,D)L-LSQ-R scheme,where U(D) is the total orbital angular momentum of all spin up (down) electrons,Q is the quasi-spin,R is the interchange operator between spin and quasi-spin.It is

     

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