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Analytical Hartree-Fock wave functions subject to cusp and asymptotic constraints: He to Xe, Li+ to Cs+, H? to I?

Toshikatsu KogaDepartment of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, JapanKatsutoshi KanayamaDepartment of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, JapanShinya WatanabeDepartment of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, JapanAjit J. ThakkarDepartment of Chemistry, University of New Brunswick, Fredericton, NB E3B 6E2, Canada

1999en

ABI

Annotatsiya

Analytical, variational approximations to Hartree–Fock wave functions are constructed for the ground states of all the neutral atoms from He to Xe, the cations from Li+ to Cs+, and the stable anions from H− to I−. The wave functions are constrained so that each atomic orbital agrees well with the electron–nuclear cusp condition and has good long-range behavior. Painstaking optimization of the exponents and principal quantum numbers of the Slater-type basis functions allows us to reach this goal while obtaining total energies that, at worst, are a few microHartrees above the numerical Hartree–Fock limit values. The wave functions are freely available by anonymous ftp from okapi.chem.unb.ca or upon request to the authors. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 491–497, 1999

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Identifikatorlar

DOI: 10.1002/(sici)1097-461x(1999)71:6<491::aid-qua6>3.0.co;2-t

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