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Two‐Dimensional fully numerical solutions of molecular Schrödinger equations. II. Solution of the Poisson equation and results for singlet states of H 2 and HeH +
Author(s) -
Laaksonen Leif,
Pyykkö Pekka,
Sundholm Dage
Publication year - 1983
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.560230127
Subject(s) - singlet state , schrödinger equation , chemistry , atomic physics , physics , energy (signal processing) , poisson's equation , quantum mechanics , excited state
Two‐dimensional fully numerical solutions of the Hartree–Fock problem are reported for the singlet ground states of H − , He, H 2 , and HeH + . The H 2 energy at R = 1.4 a.u. is −1.13362957 a.u.
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