Structural and dynamic properties of a ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
PMID :
Titre :
Structural and dynamic properties of a hydrogen bond from the study of the CH3Cl-HCl complex and isotopic species.
Auteur(s) :
Goubet, Manuel [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Asselin, Pierre [Auteur]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]
Soulard, Pascale [Auteur]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]
Madebène, Bruno [Auteur]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Asselin, Pierre [Auteur]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]
Soulard, Pascale [Auteur]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]
Madebène, Bruno [Auteur]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]
Titre de la revue :
Journal of Physical Chemistry A
Pagination :
12569-80
Éditeur :
American Chemical Society
Date de publication :
2013-11-27
ISSN :
1089-5639
Discipline(s) HAL :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Chimie/Chimie théorique et/ou physique
Chimie/Chimie théorique et/ou physique
Résumé en anglais : [en]
The microwave (4-20 GHz range) and infrared (HCl and DCl stretch ranges) spectra of six isotopic species of the CH3Cl-HCl hydrogen bond complex have been recorded for the first time and analyzed with the support of high ...
Lire la suite >The microwave (4-20 GHz range) and infrared (HCl and DCl stretch ranges) spectra of six isotopic species of the CH3Cl-HCl hydrogen bond complex have been recorded for the first time and analyzed with the support of high level ab initio calculations (MP2 and CCSD(T) levels). Accurate molecular parameters, including rotational, quartic centrifugal distortion, and nuclear-quadrupole coupling constants, vibrational frequencies, and anharmonic coupling constants, are presented in this paper. These parameters have then been used to estimate the hydrogen bond geometry and confirm the strong coupling between intramolecular and low frequency intermolecular modes. Experimental and theoretical evidence, in agreement with each other, tend to point out a free rotation of the CH3Cl unit in the complex, emphasizing the very peculiar dynamical properties of a hydrogen bond and, consequently, the necessity of taking those effects into account to correctly model the intra- and intermolecular interactions.Lire moins >
Lire la suite >The microwave (4-20 GHz range) and infrared (HCl and DCl stretch ranges) spectra of six isotopic species of the CH3Cl-HCl hydrogen bond complex have been recorded for the first time and analyzed with the support of high level ab initio calculations (MP2 and CCSD(T) levels). Accurate molecular parameters, including rotational, quartic centrifugal distortion, and nuclear-quadrupole coupling constants, vibrational frequencies, and anharmonic coupling constants, are presented in this paper. These parameters have then been used to estimate the hydrogen bond geometry and confirm the strong coupling between intramolecular and low frequency intermolecular modes. Experimental and theoretical evidence, in agreement with each other, tend to point out a free rotation of the CH3Cl unit in the complex, emphasizing the very peculiar dynamical properties of a hydrogen bond and, consequently, the necessity of taking those effects into account to correctly model the intra- and intermolecular interactions.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :