Abstract
In a recent article Gopinathan and Jug have proposed a definition of atomic valency which had previously been given by Armstrong, Perkins and Stewart for closed shell molecules. The validity and interpretation of this definition for open shell systems is discussed. A new parameter for structural analysis, the free electron index, is presented.
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Gopinathan MS, Jug K (1983) Theor Chim Acta 63:497
Armstrong DR, Perkins PG, Stewart JJP (1973) J Chem Soc Dalton 838
Wiberg KA (1968) Tetrahedron 24:1083
Gopinathan MS, Jug K (1983) Theor Chim Acta 63:511
Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899; Thiel W (1978) QCPE 10:353
Mayer I (1983) Chem Phys Letters 97:270
Jug K (1984) J Comp Chem 5:555
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We want to acknowledge the computer time made available by Centro de Estudios Superiores para el Procesamiento de la Informatión (CESPI) de la Universidad National de La Plata and many useful suggestions made by the referees of this paper.
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Stradella, O.G., Villar, H.O. & Castro, E.A. On the density matrix definition of valency. Theoret. Chim. Acta 70, 67–71 (1986). https://doi.org/10.1007/BF00531153
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DOI: https://doi.org/10.1007/BF00531153