Ab initio investigation of the N2–HF complex: Accurate structure and energetics
10.1063/1.471320
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Augmented correlation consistent basis sets of double (aug-cc-pVDZ), triple (aug-cc-pVTZ), and modified quadruple zeta (aug-cc-pVQZ′) quality have been employed to describe the N2–HF potential energy surface at the Hartree–Fock level and with single reference correlated wave functions including Mo/ller–Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster methods [CCSD, CCSD(T)]. The most accurate computed equilibrium binding energies De are (with counterpoise correction) 810 cm−1 (MP4/aug-cc-pVQZ′) and 788 cm−1 [CCSD(T)/aug-cc-pVQZ′]. Estimated complete basis set limits of 814 cm−1 (MP4) and 793 cm−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′ level, we predict D0 values of 322 and 296 cm−1, respectively, at the MP4 and CCSD(T) levels of theory. Using experimental anharmonic frequencies, on the other hand, the CCSD(T) value of D0 is increased to 415 cm−1, in good agreement with the experimental value recently reported by Miller and co-workers, 398±2 cm−1.

Bibliography

Woon, D. E., Dunning, T. H., & Peterson, K. A. (1996). Ab initio investigation of the N2–HF complex: Accurate structure and energetics. The Journal of Chemical Physics, 104(15), 5883–5891.

Authors 3
  1. David E. Woon (first)
  2. Thom H. Dunning (additional)
  3. Kirk A. Peterson (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:14 a.m.)
Deposited 1 year, 6 months ago (Feb. 7, 2024, 1:21 p.m.)
Indexed 1 year, 2 months ago (June 11, 2024, 4:32 a.m.)
Issued 29 years, 4 months ago (April 15, 1996)
Published 29 years, 4 months ago (April 15, 1996)
Published Print 29 years, 4 months ago (April 15, 1996)
Funders 0

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@article{Woon_1996, title={Ab initio investigation of the N2–HF complex: Accurate structure and energetics}, volume={104}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.471320}, DOI={10.1063/1.471320}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Woon, David E. and Dunning, Thom H. and Peterson, Kirk A.}, year={1996}, month=apr, pages={5883–5891} }