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Quadrupole moment of the hydrogen fluoride using the multireference Hartree–Fock CI method
Author(s) -
Malbouisson Luiz A. C.,
de Andrade Micael D.,
de C. Sobrinho Antonio M.
Publication year - 2012
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.24272
Subject(s) - quadrupole , dipole , atomic physics , chemistry , hartree–fock method , multireference configuration interaction , moment (physics) , hydrogen fluoride , configuration interaction , computational chemistry , physics , quantum mechanics , excited state , inorganic chemistry , organic chemistry
Abstract In this work, the multireference Hartree–Fock configuration interaction method (MRHFCI) was applied to calculate the permanent electrical quadrupole moment of the hydrogen fluoride molecule, using the atomic bases STO‐6G and CFG‐6G. We have obtained MRHFCI functions, with energies comparable to the full CI ones, providing dipole and quadrupole moments in close agreement with the experimental values and with reduced MRHF basis, that is, with significant lower numbers of configurations. © 2012 Wiley Periodicals, Inc.