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Self‐consistent field calculations using two‐body density functionals for correlation energy component: II. Small molecules
Author(s) -
Moscardó F.,
PérezJiménez Angel J.,
Cjuno J. Américo
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199812)19:16<1899::aid-jcc10>3.0.co;2-a
Subject(s) - diatomic molecule , polyatomic ion , dipole , atomic physics , chemistry , molecule , component (thermodynamics) , field (mathematics) , potential energy , series (stratigraphy) , physics , quantum mechanics , mathematics , organic chemistry , pure mathematics , paleontology , biology
In part I of this series, self‐consistent calculations using two‐body density functionals for correlation energy were done and applied to atomic systems, giving very good results. We now apply the same scheme to small molecules. The examples studied include diatomic (H 2 , Li 2 , B 2 , C 2 , N 2 , O 2 , F 2 , HLi, HBe, HB, HF, and HCl) as well as polyatomic (H 2 O, NH 3 , H 2 O 2 , and O 3 ) molecules at their ground states. The values reported for equilibrium geometries, atomization energies, vibrational frequencies, and dipole moments are compared with experimental and other theoretical calculations, with good agreement in most cases. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1899–1908, 1998