Determining exact electronic structure from utilizing orthogonality relations among molecular orbits
Abstract
Abstract The calculation of molecular electron structures (ESs) is the process of finding a set of orthogonal functions as orbit wave functions of interacting electrons. The utilization of orthogonality relations among these waiting-to-be-solved functions can warrant the ES calculations to be free from unnecessary approximations. This core idea is of universal application meaning, steming from its strict mathematical foundation. Its application to diatom molecular ES suggests its potential value in pursuing a universal, high-efficiency, and strict method of calculating ES.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Atomic and Molecular Physics
Advanced Physical and Chemical Molecular Interactions
Publication details
- Journal / source
- Journal of Physics B Atomic Molecular and Optical Physics
- Volume
- 59
- Issue
- 3
- Pages
- 035101–035101
- Publication date
- 2 February 2026