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Journal Articles Molecular Physics Year : 2008

Equilibrium structure of the hydrogen bonded dimer H2O-HF

Abstract

The equilibrium structure of the hydrogen bonded complex H2O.HF has been calculated ab initio using the CCSD(T) method with basis sets up to sextuple-zeta quality with diffuse functions and taking into account the basis set superposition error correction. The calculations carried out confirm the importance of diffuse functions and of counterpoise correction to obtain an accurate geometry. The most important point is that the basis set convergence is extremely slow and, for this reason an accurate ab initio structure requires a very large basis set. Nevertheless, the ab initio structure is significantly different from the experimental r0 and rm structures. Analysis of the basis set convergence and of the approximations used for the determination of the experimental structures indicates that the ab initio structure is expected to be more reliable

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hal-00513208 , version 1 (01-09-2010)

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Jean Demaison, Jacques Liévin. Equilibrium structure of the hydrogen bonded dimer H2O-HF. Molecular Physics, 2008, 106 (09-10), pp.1249-1256. ⟨10.1080/00268970802139908⟩. ⟨hal-00513208⟩
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