Equilibrium structure of the hydrogen bonded dimer H2O-HF

Demaison, Jean; Liévin, Jacques

Type de document :

Article dans une revue scientifique

DOI :

10.1080/00268970802139908

Titre :

Equilibrium structure of the hydrogen bonded dimer H2O-HF

Auteur(s) :

Demaison, Jean [Auteur correspondant]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Liévin, Jacques [Auteur]
Service de Chimie Quantique et Photophysique

Titre de la revue :

Molecular Physics

Pagination :

1249-1256

Éditeur :

Taylor & Francis

Date de publication :

2008-09-09

ISSN :

0026-8976

Mot(s)-clé(s) en anglais :

Physical Sciences

Résumé en anglais : [en]

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 ...
Lire la suite >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 reliableLire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Collections :

Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL

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