1970•Canadian Journal of ChemistryOpen access

Cusp constraints for atomic wavefunctions

J. A. Chapman, Delano Pun Chong

Abstract

A hierarchy of cusp constraints, from necessary to sufficient, is examined. A flexible approach of cusp-satisfying orbitals is proposed. This is tested on some simple wavefunctions for the ground state of lithium. It is found that cusp-satisfying wavefunctions give good values for the spin as well as electron densities at the nucleus.

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Key concepts: Wave function, Cusp (singularity), Atomic orbital, Chemistry, Simple (philosophy), Quantum mechanics, Ground state, Lithium (medication)