【24h】

Calculation of the Atomic Integrals by means of so(2,1) Algebra

机译:通过so(2,1)代数计算原子积分

获取原文

摘要

The use of the so(2,l) algebra for the study of the two-electron atoms is suggested. The radial part of the two-electron function is expanded into the products of the one-electron functions. These one-electron functions form complete, entirely discrete set and are identified as the eigenfunctions of one of the generators of the so(2,l) algebra. By applying this algebra we are able to express all the matrix elements in analytic and numerically stable form. For matrix elements of the two-electron interaction this is done in three steps, all of them completely novel from the methodological point of view. First, repulsion integrals over four radial functions are written as a linear combination of the integrals over two radial functions and the coefficients of the linear combination are given in terms of hypergeometric functions. Second, combining algebraic technique with the integration by parts we derive recurrence relations for the repulsion integrals over two radial functions. Third, the derived recurrence relations are solved analytically in terms of the hypergeometric functions. Thus we succeed in expressing the repulsion integrals as rational functions of the hypergeometric functions. In this way we resolve the problem of the numerical stability of calculation of the repulsion integrals.
机译:建议使用so(2,l)代数来研究二电子原子。二电子功能的径向部分扩展为一电子功能的乘积。这些单电子函数形成完整的,完全离散的集合,并被识别为so(2,l)代数生成器之一的本征函数。通过应用此代数,我们能够以解析和数值稳定的形式表示所有矩阵元素。对于两电子相互作用的矩阵元素,这需要三步完成,从方法论的观点来看,所有这些都是完全新颖的。首先,将四个径向函数上的排斥积分写为两个径向函数上的积分的线性组合,并根据超几何函数给出线性组合的系数。其次,将代数技术与部分积分相结合,我们推导了两个径向函数上斥力积分的递推关系。第三,根据超几何函数对导出的递归关系进行解析求解。因此,我们成功地将斥力积分表示为超几何函数的有理函数。这样,我们解决了排斥积分计算的数值稳定性问题。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号