Recherche - Archive ouverte HAL Accéder directement au contenu

Filtrer vos résultats

13 résultats

Vibrational treatment of hydroxylamine in valence coordinates

Falk Richter , Philippe Carbonnière
Journal of Chemical Physics, 2022, 156 (8), pp.084306. ⟨10.1063/5.0081289⟩
Article dans une revue hal-03607562v1
Image document

Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field

Falk Richter , Fabien Gatti , Céline Léonard , Frederic Le Quere , Hans-Dieter Meyer
Journal of Chemical Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩
Article dans une revue hal-00184763v1

A study of the mode-selective trans–cis isomerization in HONO using ab initio methodology

Falk Richter , Majdi Hochlaf , Pavel Rosmus , Fabien Gatti , Hans-Dieter Meyer
Journal of Chemical Physics, 2004, 120 (3), pp.1306 - 1317. ⟨10.1063/1.1632471⟩
Article dans une revue hal-01622992v1

A study of the mode-selective trans-cis isomerization in HONO using ab initio methodology

Falk Richter , M. Hochlaf , P. Rosmus , F. Gatti , H. D. Meyer
Journal of Chemical Physics, 2004, 120 (3), pp.1306--1317. ⟨10.1063/1.1632471⟩
Article dans une revue hal-00693444v1

Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field

Gauthier Pasin , Christophe Iung , Fabien Gatti , Falk Richter , Céline Léonard , et al.
Journal of Chemical Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩
Article dans une revue hal-00828685v1
Image document

Vibrational states of deuterated trans - and cis -formic acid: DCOOH, HCOOD, and DCOOD

Antoine Aerts , Philippe Carbonnière , Falk Richter , Alex Brown
Journal of Chemical Physics, 2020, 152 (2), pp.024305. ⟨10.1063/1.5135571⟩
Article dans une revue hal-02464246v1

Toward linear scaling: Locality of potential energy surface coupling in valence coordinates

Falk Richter , Philippe Carbonnière , Claude Pouchan
International Journal of Quantum Chemistry, 2014, 114 (20), pp.1401 - 1411. ⟨10.1002/qua.24694⟩
Article dans une revue istex hal-01623001v1

Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides.

Abdessamad Benidar , Didier Bégué , Falk Richter , Claude Pouchan , Mohammed Lahcini , et al.
ChemPhysChem, 2015, 16 (4), pp.848-54. ⟨10.1002/cphc.201402712⟩
Article dans une revue istex hal-01133037v1

Time-dependent wave packet study on trans-cis isomerization of HONO

Falk Richter , P. Rosmus , F. Gatti , H.-D. Meyer
Journal of Chemical Physics, 2004, 120 (13), pp.6072-6084. ⟨10.1063/1.1651051⟩
Article dans une revue hal-01623039v1

Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation

Philippe Carbonnière , Alessandro Erba , Falk Richter , Roberto Dovesi , Michel Rérat
Journal of Chemical Theory and Computation, 2020, 16 (5), pp.3343-3351. ⟨10.1021/acs.jctc.9b01061⟩
Article dans une revue hal-02541536v1

Vibrational treatment of the formic acid double minimum case in valence coordinates.

Falk Richter , Philippe Carbonnière
Journal of Chemical Physics, 2018, 148, pp.6. ⟨10.1063/1.5005989⟩
Article dans une revue hal-01710610v1

An adaptive potential energy surface generation method using curvilinear valence coordinates

Falk Richter , Philippe Carbonnière , Alain Dargelos , Claude Pouchan
Journal of Chemical Physics, 2012, 136 (22), ⟨10.1063/1.4724305⟩
Article dans une revue hal-01598688v1

Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide

Falk Richter , F. Thaunay , D. Lauvergnat , Philippe Carbonnière
Journal of Physical Chemistry A, 2015, 119 (48), pp.11719-11728. ⟨10.1021/acs.jpca.5b08482⟩
Article dans une revue hal-02343865v1