首页> 外文期刊>journal of chemical physics >Twohyphen;Center Exchange Integrals between Slaterhyphen;Type Atomic Orbitals
【24h】

Twohyphen;Center Exchange Integrals between Slaterhyphen;Type Atomic Orbitals

机译:Twohyphen;Center Exchange Integrals between Slaterhyphen;Type Atomic Orbitals

获取原文
           

摘要

A novel general formula is developed which expresses twohyphen;center charge distributions over Slaterhyphen;type atomic orbitals as expansions over terms of the formlpar;xgr;thinsp;minus;thinsp;1rpar;klpar;xgr;2thinsp;minus;thinsp;1rpar;Msol;2exlpar;minus;thinsp;agr;xgr;rpar;Ylmlpar;eegr;,phgr;rpar;, wherelpar;xgr;, eegr;, phgr;rpar;are elliptic coordinates. The formula is applied to derive compact expressions for the calculation of twohyphen;center exchange integrals arising from large basis sets. The program structure is discussed and computing times are quoted for these type integrals.

著录项

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