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A priori determination of the nodal surfaces of trial wavefunctions of lithium hydride molecule

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Abstract

A comparative analysis of geometric properties of the nodal surfaces of four-electron trial wave function for LiH molecule is performed within the framework of the Hartree—Fock approximation and the method of many-electron wave functions (MWF) developed by the authors. Unlike the MWF method, the Hartree—Fock approximation fails to include the dependence of the nodal surfaces of MWF on nuclear charges of atoms in molecules and on effects of correlated motion of electrons with antiparallel spins because the nodal surfaces are specified by the mathematical properties of Slater determinants rather than physically clear and more practically valuable algebraic products of electrostatic potential differences.

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., Moscow, 119991, Russian Federation

    N. D. Chuvylkin, E. A. Smolenskii & I. V. Kuzmin

Authors
  1. N. D. Chuvylkin
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  2. E. A. Smolenskii
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  3. I. V. Kuzmin
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Correspondence to E. A. Smolenskii.

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Dedicated to Academician of the Russian Academy of Sciences M. P. Egorov on the occasion of his 60th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2547—2550, Novemer, 2013.

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Chuvylkin, N.D., Smolenskii, E.A. & Kuzmin, I.V. A priori determination of the nodal surfaces of trial wavefunctions of lithium hydride molecule. Russ Chem Bull 62, 2547–2550 (2013). https://doi.org/10.1007/s11172-013-0369-6

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  • DOI: https://doi.org/10.1007/s11172-013-0369-6

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