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HF and MP2 calculations on CN − , N 2 , AlF, SiO, PN, SC, ClB, and P 2 using correlated molecular wave functions
Author(s) -
Muniz E. P.,
Jorge F. E.
Publication year - 2005
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.20791
Subject(s) - chemistry , diatomic molecule , dipole , wave function , electronic correlation , valence (chemistry) , atomic physics , bond dissociation energy , molecule , molecular orbital , dissociation (chemistry) , computational chemistry , molecular physics , physics , organic chemistry
Contracted basis sets of double zeta valence quality plus polarization functions (DZP) and augmented DZP basis sets, which were recently constructed for the first‐ and second‐row atoms, are applied to study the electronic ground states of the diatomic molecules CN − , N 2 , AlF, SiO, PN, SC, ClB, and P 2 . At the Hartree–Fock (HF) and/or Møller–Plesset second‐order (MP2) levels, total and molecular orbital energies, dissociation energies, bond lengths, harmonic vibrational frequencies, and dipole moments are calculated and compared with available experimental data and with the results obtained from correlation consistent polarized valence basis sets of Dunning's group. For N 2 , calculations of polarizabilities at the HF and MP2 levels with the sets presented above are also done and compared with results reported in the literature. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006