36 research outputs found
Trapping effects on the vibration-inversion-rotation motions of an ammonia molecule encapsulated in C fullerene molecule
The infrared bar-spectrum of a single ammonia molecule encapsulated in
nano-cage C fullerene molecule is modelled using the site inclusion
model successfully applied to analyze spectra of CO isotopologues isolated
in rare gas matrix. Calculations show that NH can rotate freely on a sphere
of radius 0.184 around the site centre of the nano-cage and spin
freely about its C symmetry axis. In the static field inside the cage
degenerate and vibrational modes are blue shifted and split.
When dynamic coupling with translational motion is considered, the spectral
signature of the mode is modified with a higher hindering barrier (2451
cm), an effective reduced mass (6.569 g.mol) and a longer
tunneling time (55594 ps) for the fundamental level compared to gas-phase
values (2047 cm), (2.563 g.mol) and (20.85 ps). As a result this
mode is red shifted. Moreover, simulation shows that the changes in the
bar-spectrum of the latter mode can be used to probe the temperature of the
surrounding media in which fullerene is observed
Van't Hoff law for temperature dependent Langmuir constants in clathrate hydrate nanocavities
This work gives a van't Hoff law expression of Langmuir constants of
different species for determining their occupancy in the nanocavities of
clathrate hydrates. The van't Hoff law's parameters are derived from a fit with
Langmuir constants calculated using a pairwise site-site interaction potential
to model the anisotropic potential environment in the cavities, as a function
of temperature. The parameters can be used for calculating clathrates
compositions. Results are given for nineteen gas species trapped in the small
and large cavities of structure types I and II [1]. The accuracy of this
approach is based on a comparison with available experimental data for ethane
and cyclo- propane clathrate hydrates. The numerical method applied in this
work, was recently validated from a comparison with the spherical cell method
based on analytical considerations [1]Comment: 2 figure
Investigation of the interaction of some astrobiological molecules with the surface of a graphite (0001) substrate. Application to the CO, HCN, H2O and H2CO molecules
Detailed semi-empirical interaction potential calculations are performed to
determine the potential energy surface experienced by the molecules CO, HCN,
H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low
temperature. The potential energy surface is used to find the equilibrium site
and configuration of a molecule on the surface and its corresponding adsorption
energy. The diffusion constant associated with molecular surface diffusion is
calculated for each molecule.Comment: 15 pages, 3 figure
Etude théorique de la molécule d'ammoniac piégée en matrice : Interactions, mouvements et phénomÚnes relaxationnels
A theorical study of the dynamics and the relaxation of a symmetric top molecule (ammonia) trapped in a rare gas of nitrogen matrix is performed to interpret experimental results recorded from high-resolution infrared spectrocopy and double-resonance spectroscopyCe travail est une étude théorique de la dynamique d'une molécule toupie symétrique piégée dans une matrice de gaz rare ou d'azote à basse température. Il s'agit d'interpréter les résultats expérimentaux récents obtenus, en spectroscopie infrarouge haute résolution et en double résonance, sur la bande v2 de vibration-inversion de l'ammoniac isolée dans le cristal
Dynamical and spectroscopic studies of single molecules physisorbed on graphite substrates. I. Theoretical approach.
Preface
International audienceThis book is dedicated to the application of the different theoretical models described in Volume 1 to identify the near-, mid- and far-infrared spectra of linear and nonlinear triatomic molecules in gaseous phase or subjected to environmental constraints, useful for the study of environmental sciences, planetology and astrophysics.The Van Vleck contact transformation method, described in Volume 1, is applied in the calculation and analysis of IR transitions between vibrationârotation energy levels. The extended LakhlifiâDahoo substitution model is used in the framework of Liouvilleâs formalism and the line profiles of triatomic molecules and their isotopologues subjected to environmental constraints are calculated by applying the cumulant expansion.The applications presented in this book show how interactions at the molecular level modify the infrared spectra of triatomics trapped in a nano-cage (substitution site of a rare gas matrix, clathrate, fullerene, zeolite) or adsorbed on a surface, and how these interactions may be used to identify the characteristics of the perturbing environment
Spectroscopie infrarouge de molĂ©cules triatomiques pour lâobservation spatiale, Volume 2
International audienceCet ouvrage est dĂ©diĂ© Ă lâapplication des diffĂ©rents modĂšles thĂ©oriques pour identifier les spectres IR proche, moyen et lointain de molĂ©cules triatomiques, linĂ©aires ou non linĂ©aires, en phase gazeuse ou soumises Ă des contraintes environnementales, utiles aux sciences de lâenvironnement, la planĂ©tologie et lâastrophysique.La mĂ©thode de transformation de contact de Van Vleck est appliquĂ©e dans le calcul et lâanalyse des transitions IR entre les niveaux dâĂ©nergie de vibration-rotation. Le modĂšle de substitution Ă©tendu de Lakhlifi-Dahoo est utilisĂ© dans le cadre du formalisme de Liouville et les profils de raies de molĂ©cules triatomiques et leurs isotopologues soumis Ă des contraintes environnementales sont calculĂ©s en appliquant le thĂ©orĂšme des cumulants.Les applications montrent comment les interactions Ă lâĂ©chelle molĂ©culaire modifient les spectres IR dâune triatomique piĂ©gĂ©e dans une nano-cage (site de substitution dâune matrice de gaz rare, clathrate, fullerĂšne, zĂ©olithe) ou adsorbĂ©e sur une surface et permettent dâidentifier les caractĂ©ristiques de lâenvironnement perturbateur
Volume 3: Infrared Spectroscopy of Symmetric and Spherical Top Molecules for Space Observation 1
International audienceThis book is dedicated to the description and application of various different theoretical models to identify the near and mid-infrared spectra of symmetric and spherical top molecules in their gaseous form.Theoretical models based on the use of group theory are applied to rigid and non-rigid molecules, characterized by the phenomenon of tunneling and large amplitude motions. The calculation of vibration-rotation energy levels and the analysis of infrared transitions are applied to molecules of ammonia (NH3) and methane (CH4). The applications show how interactions at the molecular scale modify the near and mid-infrared spectra of isolated molecules, under the influence of the pressure of a nano-cage (the substitution site of a rare gas matrix, clathrate, fullerene or zeolite) or a surface, and allow us to identify the characteristics of the perturbing environment.This book provides valuable support for teachers and researchers but is also intended for engineering students, working research engineers and Masters and doctorate students
Spectroscopie infrarouge de molĂ©cules diatomiques pour lâobservation spatiale, Volume 1
International audienceCet ouvrage dĂ©crit les mĂ©thodes thĂ©oriques qui sont mises en oeuvre dans le cadre de recherches fondamentales pour interprĂ©ter les spectres de molĂ©cules diatomiques observĂ©es dans le domaine infrarouge lorsque ces molĂ©cules sont soumises Ă un environnement oĂč la tempĂ©rature et la pression modifient leurs spectres infrarouges en phase gazeuse ou dans des nanocages.Il prĂ©sente les modĂšles thĂ©oriques qui ont Ă©tĂ© dĂ©veloppĂ©s pour Ă©tudier la modification des spectres infrarouges des diatomiques sous lâeffet de la pression, lâĂ©largissement du profil de raie, le dĂ©placement des centres de bandes et la modification du spectre rovibrationnel dans les nanocages ou sur des surfaces.Cet ouvrage sâadresse aux Ă©tudiants de master ou de doctorat, aux enseignants, chercheurs, astronomes et astrophysiciens qui analysent les donnĂ©es correspondant Ă lâinteraction du rayonnement Ă©lectromagnĂ©tique avec la matiĂšre dans le domaine de lâinfrarouge afin dâidentifier les espĂšces chimiques et leurs environnements
Preface
International audienceThis book is dedicated to the application of the different theoretical models described in Volume 1 to identify the near-, mid- and far-infrared spectra of linear and nonlinear triatomic molecules in gaseous phase or subjected to environmental constraints, useful for the study of environmental sciences, planetology and astrophysics.The Van Vleck contact transformation method, described in Volume 1, is applied in the calculation and analysis of IR transitions between vibrationârotation energy levels. The extended LakhlifiâDahoo substitution model is used in the framework of Liouvilleâs formalism and the line profiles of triatomic molecules and their isotopologues subjected to environmental constraints are calculated by applying the cumulant expansion.The applications presented in this book show how interactions at the molecular level modify the infrared spectra of triatomics trapped in a nano-cage (substitution site of a rare gas matrix, clathrate, fullerene, zeolite) or adsorbed on a surface, and how these interactions may be used to identify the characteristics of the perturbing environment