Unified Analytic Electron Interaction Integrals Over Slater Orbitals for Diatomic Molecules
E.V. Rothstein
TL;DR
This paper presents a unified analytical formula for evaluating various electron interaction integrals over Slater orbitals in diatomic molecules, simplifying computational chemistry calculations.
Contribution
It introduces a novel unified formula that covers exchange, hybrid, and Coulomb integrals over Slater orbitals for diatomic molecules.
Findings
Provides a comprehensive analytical approach to electron integrals.
Simplifies calculations in molecular quantum chemistry.
Enhances accuracy and efficiency of molecular simulations.
Abstract
A unified formula for analytical evaluation of two-center exchange, hybrid and coulombic type integrals is presented.
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Taxonomy
TopicsMolecular Junctions and Nanostructures · Surface and Thin Film Phenomena · Advanced Physical and Chemical Molecular Interactions