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Redundant coordinates in quantum mechanics
Chemical Physics ( IF 2.3 ) Pub Date : 2018-07-31 , DOI: 10.1016/j.chemphys.2018.07.047 Eric Toombs , Tucker Carrington
中文翻译:
量子力学中的冗余坐标
更新日期:2018-11-29
Chemical Physics ( IF 2.3 ) Pub Date : 2018-07-31 , DOI: 10.1016/j.chemphys.2018.07.047 Eric Toombs , Tucker Carrington
We present a kinetic energy operator and inner product that can be used to solve the Schroedinger equation in redundant coordinates. The goal is to develop equations and a computational procedure that can be used with N coordinates for a system with M degrees of freedom, where . In chemical physics, this might be useful for exploiting symmetry or exploiting certain representations of potentials. Calculations demonstrate that the ideas work.
中文翻译:
量子力学中的冗余坐标
我们提出了动能算子和内积,可用于在冗余坐标系中求解Schroedinger方程。目标是开发方程式和计算程序,该程序和计算程序可与N个坐标一起用于具有M个自由度的系统,其中。在化学物理学中,这对于利用对称性或利用电势的某些表示可能很有用。计算表明,这些想法行之有效。