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Author Woon, D. E. ♦ Dunning, T. H. (Jr.) ♦ Peterson, K. A.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ NITROGEN ♦ COMPLEXES ♦ HYDROFLUORIC ACID ♦ BINDING ENERGY ♦ POTENTIAL ENERGY ♦ DISSOCIATION ENERGY ♦ VIBRATIONAL STATES ♦ PERTURBATION THEORY ♦ POTENTIALS ♦ ELECTRONIC STRUCTURE ♦ AB INITIO CALCULATIONS ♦ QUANTUM CHEMISTRY ♦ POTENTIAL ENERGY SURFACES
Abstract Augmented correlation consistent basis sets of double (aug-cc-pVDZ), triple (aug-cc-pVTZ), and modified quadruple zeta (aug-cc-pVQZ{prime}) quality have been employed to describe the N{sub 2}{endash}HF potential energy surface at the Hartree{endash}Fock level and with single reference correlated wave functions including Mo/ller{endash}Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster methods [CCSD, CCSD(T)]. The most accurate computed equilibrium binding energies {ital D}{sub {ital e}} are (with counterpoise correction) 810 cm{sup {minus}1} (MP4/aug-cc-pVQZ{prime}) and 788 cm{sup {minus}1} [CCSD(T)/aug-cc-pVQZ{prime}]. Estimated complete basis set limits of 814 cm{sup {minus}1} (MP4) and 793 cm{sup {minus}1} [CCSD(T)] indicate that the large basis set results are essentially converged. Harmonic frequencies and zero-point energies were determined through the aug-cc-pVTZ level. Combining the zero point energies computed at the aug-cc-pVTZ level with the equilibrium binding energies computed at the aug-cc-pVQZ{prime} level, we predict {ital D}{sub 0} values of 322 and 296 cm{sup {minus}1}, respectively, at the MP4 and CCSD(T) levels of theory. Using experimental anharmonic frequencies, on the other hand, the CCSD(T) value of {ital D}{sub 0} is increased to 415 cm{sup {minus}1}, in good agreement with the experimental value recently reported by Miller and co-workers, 398{plus_minus}2 cm{sup {minus}1}. {copyright} {ital 1996 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-04-01
Publisher Department Pacific Northwest National Laboratory
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 104
Issue Number 15
Organization Pacific Northwest National Laboratory