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Your search keyword '"Physico-Chimie Moléculaire Théorique (PCMT)"' showing total 3 results
Start Over Author "Physico-Chimie Moléculaire Théorique (PCMT)" Journal chemical physics letters
3 results on '"Physico-Chimie Moléculaire Théorique (PCMT)"'

1. Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?

Author

Valérie Vallet, Michel Masella, Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Institut de Biologie et de Technologies de Saclay (IBITECS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, HPC resources of [CCRT/CINES/IDRIS] under the allocation 2014-[6100] by GENCI (Grand Equipement National de Calcul Intensif)‘Fusion’ and ‘Blue’ oper- ated by the Laboratory Computing Resource Center at Argonne National Laboratory., and ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011)

Subjects
chemistry.chemical_classification, Water dimer, 010304 chemical physics, Hydrogen bond, Inorganic chemistry, Binding energy, General Physics and Astronomy, Alkylation, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Ion, chemistry.chemical_compound, chemistry, 0103 physical sciences, Molecule, Ammonium, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Alkyl
Abstract

International audience; Alkyl-ammonium ion/water interactions are investigated using high level quantum computations, yielding thermodynamics data in good agreement with gas-phase experiments. Alkylation and hydration lead to weaken the NH O hydrogen bonds. Upon complete hydration by four water molecules, their main features are close to those of the OH O bond in the isolated water dimer. Energy decomposition analyses indicate that hydration of alkyl-ammonium ions are mainly due to electrostatic/polarization effects, as for hard monoatomic cations, but with a larger effect of dispersion.

Published
2015

2. Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction

Author

Maurice Monnerville, Jesús Rubayo-Soneira, Alejandro Rivero-Santamaría, F. Dayou, Instituto Superior de Tecnologias y Ciencias Aplicadas - InSTEC (CUBA), Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique (LERMA), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Embassy of France in Cuba, CNRS national programme 'Physique et Chimie du Milieu Interstellaire, and École normale supérieure - Paris (ENS-PSL)

Subjects
Range (particle radiation), Reaction rate constant, Chemistry, Potential energy surface, Thermal, Ab initio, General Physics and Astronomy, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Atomic physics, 7. Clean energy, Trajectory (fluid mechanics), Excitation
Abstract

International audience; We report the first theoretical determination of cross sections and rate constants for the Si + OH → SiO + H reaction based on dynamics calculations. Quasi-classical trajectory calculations have been carried out for several rotational states of OH using an ab initio potential energy surface recently developed for the X2A′ ground electronic state of SiOH/HSiO. The cross sections behave with collision energies as expected for a barrierless reaction and are slightly sensitive to the rotational excitation of OH. The thermal rate constants evaluated over the range 10–1000 K show a marked temperature dependence below 200 K with a maximum value of 4.3 × 10−10 cm3 s−1 at 20 K.

Published
2014

3. Cross sections for electron scattering from α-tetrahydrofurfuryl alcohol

Author

H. V. Duque, Michael J. Brunger, Z. Pettifer, Kuru Ratnavelu, M. C. A. Lopes, Darryl Jones, M.-J. Hubin-Franskin, Gustavo García, Luca Chiari, P. A. Thorn, Denis Duflot, Francisco J. Blanco, Jacques Delwiche, G. B. da Silva, Ronald D. White, Paulo Limão-Vieira, School of Chemical and Physical Sciences, Flinders Universiy, Departamento de Física, Universidade Federal de Juiz de Fora, Universidade Federal de Mato Grosso, Centro de Física e Investigação Tecnológica [Lisboa] (CEFITEC), Departamento de Fìsica [Lisboa] (DF), Faculdade de Ciências e Tecnologia = School of Science & Technology (FCT NOVA), Universidade Nova de Lisboa = NOVA University Lisbon (NOVA)-Universidade Nova de Lisboa = NOVA University Lisbon (NOVA)-Faculdade de Ciências e Tecnologia = School of Science & Technology (FCT NOVA), Universidade Nova de Lisboa = NOVA University Lisbon (NOVA)-Universidade Nova de Lisboa = NOVA University Lisbon (NOVA), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Spectroscopie d'Electrons Diffusés, Université de Liège, Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid = Complutense University of Madrid [Madrid] (UCM), Instituto de Física Fundamental [Madrid] (IFF), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Institute of Mathematical Sciences, University of Malaya = Universiti Malaya [Kuala Lumpur, Malaisie] (UM), School of Engineering and Physical Sciences, James Cook University (JCU), ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), and University of Malaya

Subjects
Range (particle radiation), 010304 chemical physics, Chemistry, General Physics and Astronomy, 01 natural sciences, 7. Clean energy, Dissociation (psychology), Cross section (physics), symbols.namesake, Ionization, 0103 physical sciences, Rydberg formula, symbols, medicine, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Atomic physics, medicine.symptom, 010306 general physics, Electron scattering, Excitation, Electron ionization
Abstract

International audience; We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of Rydberg electronic-states in α-tetrahydrofurfuryl alcohol. The energy range of these experiments was 20–50 eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely for the total cross section, elastic ICS, inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. Where possible, our calculated cross sections are compared to the limited available data of each scattering process.

Published
2014

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