Computation of molecular Hartree–Fock Wigner intracules | Zendy

Nicholas A. Besley | Zendy; D.P. O'Neill | Zendy; Peter M. W. Gill | Zendy

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Computation of molecular Hartree–Fock Wigner intracules

Author(s) -

Nicholas A. Besley,

D.P. O'Neill,

Peter M. W. Gill

Publication year - 2003

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1532311

Subject(s) - computation , hartree–fock method , gaussian , wave function , basis (linear algebra) , physics , basis function , wigner distribution function , quantum mechanics , series (stratigraphy) , statistical physics , mathematics , algorithm , quantum , paleontology , geometry , biology

The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The Wigner intracule is a new type of intracule that contains information about both the relative position and momentum of the electrons. Two methods for evaluating the required integrals are presented. The first approach uses quadrature while the second requires summation of an infinite series.

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