skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1498744
Report Number(s):
PNL-SA-25174
Journal ID: ISSN 0021-9606
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 102; Journal Issue: 5; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English

Citation Formats

Peterson, Kirk A., and Dunning, Thom H. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer. United States: N. p., 1995. Web. doi:10.1063/1.468725.
Peterson, Kirk A., & Dunning, Thom H. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer. United States. doi:10.1063/1.468725.
Peterson, Kirk A., and Dunning, Thom H. Wed . "Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer". United States. doi:10.1063/1.468725.
@article{osti_1498744,
title = {Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer},
author = {Peterson, Kirk A. and Dunning, Thom H.},
abstractNote = {},
doi = {10.1063/1.468725},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 5,
volume = 102,
place = {United States},
year = {1995},
month = {2}
}

Works referenced in this record:

A converged full-dimensional calculation of the vibrational energy levels of (HF)2
journal, July 1994


A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations
journal, April 1988

  • Schwenke, David W.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 88, Issue 8
  • DOI: 10.1063/1.454692

Interaction potential between two rigid HF molecules
journal, February 1974

  • Yarkony, David R.; O'Neil, Stephen V.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 60, Issue 3
  • DOI: 10.1063/1.1681161

Correlated van der Waals coefficients. II. Dimers consisting of CO, HF, H 2 O, and NH 3
journal, June 1989

  • Rijks, W.; Wormer, P. E. S.
  • The Journal of Chemical Physics, Vol. 90, Issue 11
  • DOI: 10.1063/1.456317

Isotope effects on the stability of the carbon monoxide-acetylene van der Waals molecule and the hydrogen fluoride dimer
journal, August 1991


Hydrogen bond energies of the HF and HCl dimers from absolute infrared intensities
journal, January 1986

  • Pine, A. S.; Howard, B. J.
  • The Journal of Chemical Physics, Vol. 84, Issue 2
  • DOI: 10.1063/1.450605

Changes in the electronic structure and vibrational potential of hydrogen fluoride upon dimerization: A well‐correlated (HF) 2 potential energy surface
journal, December 1984

  • Michael, Daniel W.; Dykstra, Clifford E.; Lisy, James M.
  • The Journal of Chemical Physics, Vol. 81, Issue 12
  • DOI: 10.1063/1.447601

Coupled cluster theory for high spin, open shell reference wave functions
journal, October 1993

  • Knowles, Peter J.; Hampel, Claudia; Werner, Hans‐Joachim
  • The Journal of Chemical Physics, Vol. 99, Issue 7
  • DOI: 10.1063/1.465990

A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
journal, February 1992


A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

  • Purvis, George D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 76, Issue 4
  • DOI: 10.1063/1.443164

Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
journal, March 1985

  • Schwenke, David W.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 82, Issue 5
  • DOI: 10.1063/1.448335

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
journal, May 1994

  • Peterson, Kirk A.; Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466884

The molecular beam spectrum and the structure of the hydrogen fluoride dimer
journal, December 1984

  • Howard, B. J.; Dyke, Thomas R.; Klemperer, W.
  • The Journal of Chemical Physics, Vol. 81, Issue 12
  • DOI: 10.1063/1.447641

Microwave rotational spectra, hyperfine interactions, and structure of the hydrogen fluoride dimers
journal, September 1985

  • Gutowsky, H. S.; Chuang, Carl; Keen, John D.
  • The Journal of Chemical Physics, Vol. 83, Issue 5
  • DOI: 10.1063/1.449349

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Basis set convergence for geometry and harmonic frequencies. Are h functions enough?
journal, August 1994


Global potential energy hypersurface for dynamical studies of energy transfer in HF–HF collisions
journal, July 1987

  • Redmon, Michael J.; Binkley, J. Stephen
  • The Journal of Chemical Physics, Vol. 87, Issue 2
  • DOI: 10.1063/1.453252

Theoretical study of polarizabilities and hyperpolarizabilities of Ne, HF, F , and OH
journal, July 1990

  • Chong, Delano P.; Langhoff, Stephen R.
  • The Journal of Chemical Physics, Vol. 93, Issue 1
  • DOI: 10.1063/1.459558

PNO-CI and PNO-CEPA studies of electron correlation effects: V. Static dipole polarizabilities of small molecules
journal, March 1976


Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

An analytic representation of the six‐dimensional potential energy surface of hydrogen fluoride dimer
journal, February 1988

  • Hancock, Gene C.; Truhlar, Donald G.; Dykstra, Clifford E.
  • The Journal of Chemical Physics, Vol. 88, Issue 3
  • DOI: 10.1063/1.454102

An a b i n i t i o semirigid bender calculation of the rotation and t r a n s ‐tunneling spectra of (HF) 2 and (DF) 2
journal, November 1989

  • Bunker, P. R.; Carrington, Tucker; Gomez, P. C.
  • The Journal of Chemical Physics, Vol. 91, Issue 9
  • DOI: 10.1063/1.457613

An a b i n i t i o calculation of the stretching energies for the HF dimer
journal, June 1990

  • Bunker, P. R.; Jensen, Per; Karpfen, Alfred
  • The Journal of Chemical Physics, Vol. 92, Issue 12
  • DOI: 10.1063/1.458229

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics
journal, December 1993

  • Peterson, Kirk A.; Kendall, Rick A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 99, Issue 12
  • DOI: 10.1063/1.465461

A numerical evaluation of the counterpoise method on hydrogen bond complexes using near complete basis sets
journal, July 1994


Improved counterpoise corrections for the a b i n i t i o calculation of hydrogen bonding interactions
journal, March 1986

  • Loushin, Sharilyn K.; Liu, Shi‐Yi; Dykstra, Clifford E.
  • The Journal of Chemical Physics, Vol. 84, Issue 5
  • DOI: 10.1063/1.450347

Vibrational corrections for some electric and magnetic properties of H 2 , N 2 , HF, and CO
journal, August 1994

  • Bishop, David M.; Cybulski, Sl/awomir M.
  • The Journal of Chemical Physics, Vol. 101, Issue 3
  • DOI: 10.1063/1.467724

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
journal, February 1994

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 100, Issue 4
  • DOI: 10.1063/1.466439

Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides
journal, August 1993

  • Peterson, Kirk A.; Kendall, Rick A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 99, Issue 3
  • DOI: 10.1063/1.465307

Coupled pair functional study on the hydrogen fluoride dimer. I. Energy surface and characterization of stationary points
journal, March 1988


Basis set and correlation effects on computed hydrogen bond energies of the dimers (AH n ) 2 : AH n =NH 3 , OH 2 , and FH
journal, February 1987

  • Del Bene, Janet E.
  • The Journal of Chemical Physics, Vol. 86, Issue 4
  • DOI: 10.1063/1.452161

Extensive theoretical studies of the hydrogen‐bonded complexes (H 2 O) 2 , (H 2 O) 2 H + , (HF) 2 , (HF) 2 H + , F 2 H , and (NH 3 ) 2
journal, February 1986

  • Frisch, Michael J.; Del Bene, Janet E.; Binkley, J. Stephen
  • The Journal of Chemical Physics, Vol. 84, Issue 4
  • DOI: 10.1063/1.450390

An a b i n i t i o calculation of the intramolecular stretching spectra for the HF dimer and its D‐substituted isotopic species
journal, November 1990

  • Jensen, Per; Bunker, P. R.; Karpfen, Alfred
  • The Journal of Chemical Physics, Vol. 93, Issue 9
  • DOI: 10.1063/1.458996

Photofragment angular distributions for HF dimer: Scalar JJ correlations in state‐to‐state photodissociation
journal, March 1989

  • Dayton, D. C.; Jucks, K. W.; Miller, R. E.
  • The Journal of Chemical Physics, Vol. 90, Issue 5
  • DOI: 10.1063/1.455960

Initial state effects in the vibrational predissociation of hydrogen fluoride dimer
journal, May 1992

  • Bohac, E. J.; Marshall, Mark D.; Miller, R. E.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462578

An analytical six‐dimensional potential energy surface for (HF) 2 from a b i n i t i o calculations
journal, September 1988

  • Bunker, P. R.; Kofranek, Manfred; Lischka, Hans
  • The Journal of Chemical Physics, Vol. 89, Issue 5
  • DOI: 10.1063/1.455007

Benchmark calculations with correlated molecular wave functions. VI. Second row A 2 and first row/second row AB diatomic molecules
journal, November 1994

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468080

Application of systematic sequences of wave functions to the water dimer
journal, April 1992

  • Feller, David
  • The Journal of Chemical Physics, Vol. 96, Issue 8
  • DOI: 10.1063/1.462652

An intermolecular potential-energy surface for (HF)2
journal, January 1982

  • Barton, Andrew E.; Howard, Brian J.
  • Faraday Discussions of the Chemical Society, Vol. 73
  • DOI: 10.1039/dc9827300045

Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer
journal, May 1984

  • Gaw, Jeffrey F.; Yamaguchi, Yukio; Vincent, Mark A.
  • Journal of the American Chemical Society, Vol. 106, Issue 11
  • DOI: 10.1021/ja00323a011

The Energy Levels of a Rotating Vibrator
journal, September 1932


Hyperfine Structure Constants of HF and DF
journal, June 1970

  • Muenter, J. S.; Klemperer, William
  • The Journal of Chemical Physics, Vol. 52, Issue 12
  • DOI: 10.1063/1.1672903

Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy
journal, January 1993

  • Xantheas, Sotiris S.; Dunning, Thom H.
  • The Journal of Physical Chemistry, Vol. 97, Issue 1
  • DOI: 10.1021/j100103a005

Polarizability Anisotropy of Hydrogen Fluoride
journal, June 1972

  • Muenter, J. S.
  • The Journal of Chemical Physics, Vol. 56, Issue 11
  • DOI: 10.1063/1.1677052

Electron correlation contribution to the hydrogen bond in hydrogen fluoride dimer
journal, June 1993

  • Racine, Stephen C.; Davidson, Ernest R.
  • The Journal of Physical Chemistry, Vol. 97, Issue 24
  • DOI: 10.1021/j100126a010

Hydrogen bonding: Methodology and applications to complexes of HF and HCl with HCN and CH3CN
journal, March 1992

  • Del Bene, Janet E.
  • International Journal of Quantum Chemistry, Vol. 44, Issue S26
  • DOI: 10.1002/qua.560440848

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970


Vibrationally induced dynamics in hydrogen-bonded complexes
journal, January 1990


Many‐body symmetry‐adapted perturbation theory of intermolecular interactions. H 2 O and HF dimers
journal, November 1991

  • Rybak, Stanisl/aw; Jeziorski, Bogumil/; Szalewicz, Krzysztof
  • The Journal of Chemical Physics, Vol. 95, Issue 9
  • DOI: 10.1063/1.461528