{ital Ab initio} characterization of the structure and energetics of the ArHF complex
Journal Article
·
· Journal of Chemical Physics
- Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)
The ArHF complex has been investigated using correlation consistent basis sets at several levels of theory, including Mo/ller{endash}Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster techniques [CCSD, CCSD(T)]. The three stationary points (the primary linear Ar{endash}HF minimum, the secondary linear Ar{endash}FH minimum, and the interposed transition state TS) on the counterpoise-corrected potential energy surface have been characterized. Calculations with the aug-cc-pV5Z basis set predict D{sub e} for the Ar{endash}HF minimum to be (with estimated complete basis set limits in parentheses) {minus}215 ({minus}218)cm{sup {minus}1} for MP4 and {minus}206 ({minus}211)cm{sup {minus}1} for CCSD(T). For the Ar{endash}FH minimum and the TS, calculations with the d-aug-cc-pVQZ sets predict D{sub e}{close_quote}s (and CBS limits) of {minus}97 ({minus}99) and {minus}76 ({minus}78)cm{sup {minus}1} (MP4) and {minus}93 ({minus}94) and {minus}75 ({minus}76)cm{sup {minus}1} [CCSD(T)], respectively. The corresponding values for the H6(4,3,2) potential of Hutson [J. Chem. Phys. {bold 96}, 6752 (1992)] are {minus}211.1{plus_minus}4cm{sup {minus}1}, {minus}108.8{plus_minus}10cm{sup {minus}1}, and {minus}82.6{plus_minus}10cm{sup {minus}1}. While the agreement of our CCSD(T) estimate with Hutson{close_quote}s value is excellent for the global minimum, it is less so for the other two stationary points, suggesting that the H6(4,3,2) potential may be too attractive around the secondary minimum and the transition state. {copyright} {ital 1997 American Institute of Physics.}
- Research Organization:
- Pacific Northwest National Laboratory
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 526881
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 107; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
{ital Ab} {ital initio} investigation of the N{sub 2}{endash}HF complex: Accurate structure and energetics
Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar{endash}H{sub 2} and Ar{endash}HCl
The Ar-HCO{sup +} and He-HCO{sup +} molecular complexes. Theoretical probe of the experimental data
Journal Article
·
Sun Mar 31 23:00:00 EST 1996
· Journal of Chemical Physics
·
OSTI ID:282860
Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar{endash}H{sub 2} and Ar{endash}HCl
Journal Article
·
Sat Aug 01 00:00:00 EDT 1998
· Journal of Chemical Physics
·
OSTI ID:639060
The Ar-HCO{sup +} and He-HCO{sup +} molecular complexes. Theoretical probe of the experimental data
Conference
·
Mon Dec 30 23:00:00 EST 1996
·
OSTI ID:447592