Collect. Czech. Chem. Commun. 2005, 70, 657-676

Permutational Symmetry and Molecular Structure Calculations

Brian Sutcliffe

Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles, B-1050 Bruxelles, Belgium


In a paper published in 1985 (Katriel J., Paldus J., Pauncz R.: Int. J. Quantum Chem. 1985, 28, 181) Paldus and his colleagues considered explicit relations between the permutational symmetry and the spin operators for systems of identical particles. The principal concern of this paper was with particles for which σ = 1/2 but there is some consideration of the case of particles for which σ = 1. This latter consideration was developed by Katriel (Katriel J.: J. Mol. Struct. (THEOCHEM) 2001, 547, 1) in a paper honouring Prof. Paldus on the occasion of his 65th birthday. The present paper attempts a consideration of aspects of permutational symmetry, not explicitly considered in those two papers, as they affect the interpretation of the results of molecular structure calculations.

Keywords: Hamiltonian; Quantum chemistry; Wave function; Coulomb forces; Molecular spectroscopy.

References: 22 live references.