首页> 外文期刊>journal of chemical physics >The complete wave equation of a nonlinear polyatomic molecule
【24h】

The complete wave equation of a nonlinear polyatomic molecule

机译:The complete wave equation of a nonlinear polyatomic molecule

获取原文
           

摘要

The complete nonrelativistic wave equation of a nonlinear polyatomic molecule, including the electronic motion, is formulated in molecule fixed coordinates. The method is an extension of that used by Pickett to obtain the molecular rotationndash;vibration wave equation. Both the choice of rotating axes and the choice of internal vibrational coordinates are general. The transformation to quantum mechanics is undertaken after the rotating axes and the vibrational coordinates have been introduced. The total molecular wave function, after elimination of the motion of the center of mass, is written as a sum of products of eignfunctions of the rigid symmetric top Hamiltonian and of functions of the internal molecular (vibrational and electronic) coordinates. The coupled wave equations for the functions of internal coordinates are derived. Application is made to a nonlinear triatomic molecule and the result is compared with a previous formulation. By contrast to the present formulation, the transformation to quantum mechanics in the previous formulation had been carried out for the Hamiltonian in space fixed coordinates.

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