Potential energy surface and bound states of the H2O-HF complex.
J Chem Phys
; 153(21): 214301, 2020 Dec 07.
Article
en En
| MEDLINE
| ID: mdl-33291892
ABSTRACT
We present the first global five-dimensional potential energy surface for the H2O-HF dimer, a prototypical hydrogen bonded complex. Large scale ab initio calculations were carried out using the explicitly correlated coupled cluster approach with single- and double-excitations together with non-iterative perturbative treatment of triple excitations with the augmented correlation-consistent triple zeta basis sets, in which the water and hydrogen fluoride monomers were frozen at their vibrationally averaged geometries. The ab initio data points were fitted to obtain a global potential energy surface for the complex. The equilibrium geometry of the complex corresponds to the formation of a hydrogen bond with water acting as a proton acceptor and a binding energy of De = 3059 cm-1 (8.75 kcal/mol). The energies and wavefunctions of the lowest bound states of the complex were computed using a variational approach, and the dissociation energies of both ortho-H2O-HF (D0 = 2089.4 cm-1 or 5.97 kcal/mol) and para-H2O-HF (D0 = 2079.6 cm-1 or 5.95 kcal/mol) were obtained. The rotational constant of the complex was found to be in good agreement with the available experimental data.
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01-internacional
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MEDLINE
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En
Revista:
J Chem Phys
Año:
2020
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Article
País de afiliación:
Bélgica