Premium
Ab initio Hartree‐Fock calculations of electronic wave functions for the c 3 π u state of H 2
Author(s) -
Truhlar Donald G.
Publication year - 1973
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070612
Subject(s) - wave function , hartree–fock method , atomic physics , atomic orbital , ab initio , ground state , slater determinant , electronic structure , basis (linear algebra) , chemistry , physics , ab initio quantum chemistry methods , electron , molecule , quantum mechanics , mathematics , geometry
Theoretical electronic wave functions, potential curves, and expectation values of some one‐electron properties are given for the c 3 II u state of the hydrogen molecule. The calculations are carried out by the matrix Hartree‐Fock method and use a 2‐center basis of Slater‐type orbitals. A total energy of −0.7292 a.u. is obtained in the best calculation. Our potential curve is reasonably consistent with that calculated by Browne, but we have examined the region of small internuclear distances (those at and below R e for the ground state) more extensively than any previous calculation. At R ≦ 1.6 a.u. our calculated potential curve is in excellent agreement with experiment.