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HALathon 2021 UPPA

Les articles que vous pouvez déposer

# Année Titre Revue Lien éditeur / doi Notice HAL
1 2020 Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation Journal of Chemical Theory and Computation 10.1021/acs.jctc.9b01061 hal-02541536
2 2019 Electric properties of hydrated uracil: From micro- to macrohydration Journal of Molecular Liquids 10.1016/j.molliq.2018.11.044 hal-01972110
3 2018 Scalars, vectors and tensors evolving from slabs to bulk Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-018-2360-7 hal-01913060
4 2018 The characterization of the VN x H y defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation Carbon 10.1016/j.carbon.2018.02.045 hal-01814144
5 2018 Vibrational treatment of the formic acid double minimum case in valence coordinates. Journal of Chemical Physics 10.1063/1.5005989 hal-01710610
6 2017 Low-lying Ptn cluster structures (n = 6-10) from global optimizations based on DFT potential energy surfaces: Sensitivity of the chemical ordering with the functional. Computational and Theoretical Chemistry 10.1016/j.comptc.2017.02.010 hal-01481305
7 2017 DFT modelling of the infrared spectra for isolated and aqueous forms of adenine Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-017-2076-0 hal-01499132
8 2017 Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments Computational and Theoretical Chemistry 10.1016/j.comptc.2017.03.007 hal-01529270
9 2017 The VN3H defect in diamond: A quantum-mechanical characterization Physical Chemistry Chemical Physics 10.1039/c7cp03957c hal-01679468
10 2015 Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study Physical Chemistry Chemical Physics 10.1039/c4cp05265j hal-01598670
11 2015 Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide Journal of Physical Chemistry A 10.1021/acs.jpca.5b08482 hal-02343865
12 2014 Comparison of static and dynamic methods of treatment of anharmonicity for the vibrational study of isolated and aqueous forms of guanine Chemical Physics Letters 10.1016/j.cplett.2013.11.037 hal-01598673
13 2014 Piezoelectric, elastic, structural and dielectric properties of the Si 1-xGexO2 solid solution: A theoretical study Journal of Physics: Condensed Matter 10.1088/0953-8984/26/20/205401 hal-01610557
14 2014 Toward linear scaling: Locality of potential energy surface coupling in valence coordinates International Journal of Quantum Chemistry 10.1002/qua.24694 hal-01623001
15 2014 La modélisation des vibrations des molécules: Enjeux et applications L'Actualité Chimique hal-00984394
16 2013 Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory Physical Chemistry Chemical Physics 10.1039/c3cp50424g hal-01598684
17 2013 The Use of the GSAM Approach for the Structural Investigation of Low-Lying Isomers of Molecular Clusters from Density-Functional-Theory-Based Potential Energy Surfaces: The Structures of Microhydrated Nucleic Acid Bases. Journal of Physical Chemistry A 10.1021/jp401130a hal-01546017
18 2013 Theoretical strategy to build structural models of microhydrated inorganic systems for the knowledge of their vibrational properties: The case of the hydrated nitrate aerosols Journal of Physical Chemistry A 10.1021/jp309785q hal-01598681
19 2013 The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation Physical Chemistry Chemical Physics 10.1039/c3cp50979f hal-01610569
20 2012 Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: The four conformers of the glycolaldehyde Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-012-1183-1 hal-01598687
21 2012 An adaptive potential energy surface generation method using curvilinear valence coordinates Journal of Chemical Physics 10.1063/1.4724305 hal-01598688
22 2012 Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach. Computational and Theoretical Chemistry 10.1016/j.comptc.2011.10.026 hal-01070116
23 2011 On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8) Journal of computational and theoretical nanoscience 10.1166/jctn.2011.1724 hal-01598694
24 2011 Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K) n (n 1, 2) clusters Journal of Chemical Physics 10.1063/1.3615499 hal-01598698
25 2010 Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10) Chemical Physics Letters 10.1016/j.cplett.2010.09.074 hal-01598703
26 2010 The VCI-P code: An iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-009-0689-7 hal-01598700
27 2010 A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Sin and Sin-1Al clusters International Journal of Quantum Chemistry 10.1002/qua.22534 hal-01598702
28 2010 Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example International Journal of Quantum Chemistry 10.1002/qua.22107 hal-01598699
29 2009 Advantages and drawbacks of quantum mechanical static and dynamic approaches to modelling infrared spectra Chinese Journal of Chemical Physics 10.1088/1674-0068/22/02/123-128 hal-01598713
30 2009 Vibrational analysis of glycine radical: A comparative ab initio static and dynamic study Physical Chemistry Chemical Physics 10.1039/b817468g hal-01598705
31 2009 A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case Journal of Chemical Physics 10.1063/1.3216382 hal-01598711
32 2009 Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters Physical Review A 10.1103/PhysRevA.80.053201 hal-01598710
33 2008 Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method Chemical Physics Letters 10.1016/j.cplett.2008.07.056 hal-01598714
34 2008 Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations Chemical Physics Letters 10.1016/j.cplett.2007.12.079 hal-01598715
35 2006 Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study Chemical Physics Letters 10.1016/j.cplett.2006.08.010 hal-01598736
36 2005 Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules Journal of Computational Chemistry 10.1002/jcc.20170 hal-01598739
37 2005 Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field Chemical Physics Letters 10.1016/j.cplett.2005.08.053 hal-01598745
38 2005 Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile Journal of Physical Chemistry A 10.1021/jp0406114 hal-01598737
39 2005 Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case Chemical Physics Letters 10.1016/j.cplett.2005.09.099 hal-01598742
40 2005 Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN Journal of Chemical Physics 10.1063/1.1924592 hal-01598744
41 2004 DFT quartic force field of acetonitrile by using a generalized least-squares procedure Chemical Physics Letters 10.1016/j.cplett.2004.05.109 hal-01598748
42 2004 Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design Chemical Physics 10.1016/j.chemphys.2004.01.007 hal-01598749
43 2002 Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF Journal of Physical Chemistry A 10.1021/jp021321v hal-01598757
44 2001 CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO Journal of Physical Chemistry A hal-01598764

Références complètes

  1. Philippe Carbonnière, Alessandro Erba, Falk Richter, Roberto Dovesi, Michel Rérat. Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (5), pp.3343-3351. ⟨10.1021/acs.jctc.9b01061⟩. ⟨hal-02541536⟩
  2. Tomáš Hrivnák, Šimon Budzák, Heribert Reis, Robert Zaleśny, Philippe Carbonnière, et al.. Electric properties of hydrated uracil: From micro- to macrohydration. Journal of Molecular Liquids, Elsevier, 2019, 275, pp.338-346. ⟨10.1016/j.molliq.2018.11.044⟩. ⟨hal-01972110⟩
  3. Michel Rérat, Fabien Pascale, Yves Noel, Philippe Carbonnière, Roberto Dovesi. Scalars, vectors and tensors evolving from slabs to bulk. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩. ⟨hal-01913060⟩
  4. Simone Salustro, Francesco Silvio Gentile, Alessandro Erba, Philippe Carbonnière, Khaled El-Kelany, et al.. The characterization of the VN x H y defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation. Carbon, Elsevier, 2018, 132, pp.210 - 219. ⟨10.1016/j.carbon.2018.02.045⟩. ⟨hal-01814144⟩
  5. Falk Richter, P. Carbonnière. Vibrational treatment of the formic acid double minimum case in valence coordinates.. Journal of Chemical Physics, American Institute of Physics, 2018, 148, pp.6. ⟨10.1063/1.5005989⟩. ⟨hal-01710610⟩
  6. Rui Li, Marc Odunlami, Philippe. Carbonniere. Low-lying Ptn cluster structures (n = 6-10) from global optimizations based on DFT potential energy surfaces: Sensitivity of the chemical ordering with the functional.. Computational and Theoretical Chemistry, Elsevier, 2017, pp.Ahead of Print. ⟨10.1016/j.comptc.2017.02.010⟩. ⟨hal-01481305⟩
  7. S. Thicoipe, P. Carbonnière, C. Pouchan. DFT modelling of the infrared spectra for isolated and aqueous forms of adenine. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (4), ⟨10.1007/s00214-017-2076-0⟩. ⟨hal-01499132⟩
  8. Philippe Carbonnière, Michel Rérat, Fernand Spiegelman, Ajit Thakkar. Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments. Computational and Theoretical Chemistry, Elsevier, 2017, 1107, pp.1. ⟨10.1016/j.comptc.2017.03.007⟩. ⟨hal-01529270⟩
  9. F.S. Gentile, S. Salustro, M. Causà, A. Erba, Philippe Carbonnière, et al.. The VN3H defect in diamond: A quantum-mechanical characterization. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (33), pp.22221-22229. ⟨10.1039/c7cp03957c⟩. ⟨hal-01679468⟩
  10. P. Carbonnière, Claude Pouchan, R. Improta. Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (17), pp.11615-11626. ⟨10.1039/c4cp05265j⟩. ⟨hal-01598670⟩
  11. F. Richter, F. Thaunay, D. Lauvergnat, P. Carbonnière. Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (48), pp.11719-11728. ⟨10.1021/acs.jpca.5b08482⟩. ⟨hal-02343865⟩
  12. S. Thicoipe, P. Carbonnière, Claude Pouchan. Comparison of static and dynamic methods of treatment of anharmonicity for the vibrational study of isolated and aqueous forms of guanine. Chemical Physics Letters, Elsevier, 2014, 591, pp.243-247. ⟨10.1016/j.cplett.2013.11.037⟩. ⟨hal-01598673⟩
  13. K.E. El-Kelany, A. Erba, P. Carbonnière, Michel Rérat. Piezoelectric, elastic, structural and dielectric properties of the Si 1-xGexO2 solid solution: A theoretical study. Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26 (20), ⟨10.1088/0953-8984/26/20/205401⟩. ⟨hal-01610557⟩
  14. Falk Richter, Philippe Carbonnière, Claude Pouchan. Toward linear scaling: Locality of potential energy surface coupling in valence coordinates. International Journal of Quantum Chemistry, Wiley, 2014, 114 (20), pp.1401 - 1411. ⟨10.1002/qua.24694⟩. ⟨hal-01623001⟩
  15. Céline Léonard, P. Carbonnière, V. Boudon, T. Gabard, D. Talbi. La modélisation des vibrations des molécules: Enjeux et applications. L'Actualité Chimique, Société chimique de France, 2014, pp.49. ⟨hal-00984394⟩
  16. S. Thicoipe, P. Carbonnière, Claude Pouchan. Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (28), pp.11646-11652. ⟨10.1039/c3cp50424g⟩. ⟨hal-01598684⟩
  17. S. Thicoipe, Philippe Carbonnière, Claude Pouchan. The Use of the GSAM Approach for the Structural Investigation of Low-Lying Isomers of Molecular Clusters from Density-Functional-Theory-Based Potential Energy Surfaces: The Structures of Microhydrated Nucleic Acid Bases.. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (32), pp.7236-7245. ⟨10.1021/jp401130a⟩. ⟨hal-01546017⟩
  18. P. Carbonnière, S. Thicoipe, Claude Pouchan. Theoretical strategy to build structural models of microhydrated inorganic systems for the knowledge of their vibrational properties: The case of the hydrated nitrate aerosols. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (18), pp.3826-3834. ⟨10.1021/jp309785q⟩. ⟨hal-01598681⟩
  19. K.E. El-Kelany, M. Ferrabone, Michel Rérat, P. Carbonnière, C.M. Zicovich-Wilson, et al.. The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (32), pp.13296-13303. ⟨10.1039/c3cp50979f⟩. ⟨hal-01610569⟩
  20. P. Carbonnière, Claude Pouchan. Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: The four conformers of the glycolaldehyde. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2012, 131 (3), pp.1-8. ⟨10.1007/s00214-012-1183-1⟩. ⟨hal-01598687⟩
  21. Falk Richter, P. Carbonnière, Alain Dargelos, Claude Pouchan. An adaptive potential energy surface generation method using curvilinear valence coordinates. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (22), ⟨10.1063/1.4724305⟩. ⟨hal-01598688⟩
  22. Remi Marchal, Philippe Carbonniere, Claude Pouchan. Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.. Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.100--105. ⟨10.1016/j.comptc.2011.10.026⟩. ⟨hal-01070116⟩
  23. Rémi Marchal, P. Carbonnière, Claude Pouchan. On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8). Journal of computational and theoretical nanoscience, American Scientific Publishers, 2011, 8 (4), pp.568-578. ⟨10.1166/jctn.2011.1724⟩. ⟨hal-01598694⟩
  24. Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan. Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K) n (n 1, 2) clusters. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩. ⟨hal-01598698⟩
  25. Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan. Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10). Chemical Physics Letters, Elsevier, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩. ⟨hal-01598703⟩
  26. P. Carbonnière, Alain Dargelos, Claude Pouchan. The VCI-P code: An iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 125 (3-6), pp.543-554. ⟨10.1007/s00214-009-0689-7⟩. ⟨hal-01598700⟩
  27. Rémi Marchal, P. Carbonnière, Claude Pouchan. A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Sin and Sin-1Al clusters. International Journal of Quantum Chemistry, Wiley, 2010, 110 (12), pp.2256-2259. ⟨10.1002/qua.22534⟩. ⟨hal-01598702⟩
  28. P. Carbonnière, Claude Pouchan. Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example. International Journal of Quantum Chemistry, Wiley, 2010, 110 (3), pp.578-585. ⟨10.1002/qua.22107⟩. ⟨hal-01598699⟩
  29. Claude Pouchan, Philippe Carbonnière. Advantages and drawbacks of quantum mechanical static and dynamic approaches to modelling infrared spectra. Chinese Journal of Chemical Physics, Science Press, 2009, 22 (2), pp.123-128. ⟨10.1088/1674-0068/22/02/123-128⟩. ⟨hal-01598713⟩
  30. Philippe Carbonnière, Alain Dargelos, I. Ciofini, C. Adamo, Claude Pouchan. Vibrational analysis of glycine radical: A comparative ab initio static and dynamic study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (21), pp.4375-4384. ⟨10.1039/b817468g⟩. ⟨hal-01598705⟩
  31. Rémi Marchal, Philippe Carbonnière, Claude Pouchan. A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), ⟨10.1063/1.3216382⟩. ⟨hal-01598711⟩
  32. Panaghiotis Karamanis, Philippe Carbonnière, Claude Pouchan. Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters. Physical Review A, American Physical Society 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩. ⟨hal-01598710⟩
  33. Philippe Carbonnière, Claude Pouchan. Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method. Chemical Physics Letters, Elsevier, 2008, 462 (4-6), pp.169-172. ⟨10.1016/j.cplett.2008.07.056⟩. ⟨hal-01598714⟩
  34. Rémi Marchal, Philippe Carbonnière, Didier Bégué, Claude Pouchan. Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations. Chemical Physics Letters, Elsevier, 2008, 453 (1-3), pp.49-54. ⟨10.1016/j.cplett.2007.12.079⟩. ⟨hal-01598715⟩
  35. Philippe Carbonnière, I. Ciofini, C. Adamo, Claude Pouchan. Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study. Chemical Physics Letters, Elsevier, 2006, 429 (1-3), pp.52-57. ⟨10.1016/j.cplett.2006.08.010⟩. ⟨hal-01598736⟩
  36. Philippe Carbonnière, T. Lucca, Claude Pouchan, N. Rega, V. Barone. Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules. Journal of Computational Chemistry, Wiley, 2005, 26 (4), pp.384-388. ⟨10.1002/jcc.20170⟩. ⟨hal-01598739⟩
  37. Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field. Chemical Physics Letters, Elsevier, 2005, 415 (1-3), pp.25-29. ⟨10.1016/j.cplett.2005.08.053⟩. ⟨hal-01598745⟩
  38. Didier Bégué, Philippe Carbonnière, Claude Pouchan. Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile. Journal of Physical Chemistry A, American Chemical Society, 2005, 109 (20), pp.4611-4616. ⟨10.1021/jp0406114⟩. ⟨hal-01598737⟩
  39. Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case. Chemical Physics Letters, Elsevier, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩. ⟨hal-01598742⟩
  40. V. Barone, Philippe Carbonnière, Claude Pouchan. Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN. Journal of Chemical Physics, American Institute of Physics, 2005, 122 (22), ⟨10.1063/1.1924592⟩. ⟨hal-01598744⟩
  41. Philippe Carbonnière, Didier Bégué, Claude Pouchan. DFT quartic force field of acetonitrile by using a generalized least-squares procedure. Chemical Physics Letters, Elsevier, 2004, 393 (1-3), pp.92-97. ⟨10.1016/j.cplett.2004.05.109⟩. ⟨hal-01598748⟩
  42. Philippe Carbonnière, Didier Bégué, Alain Dargelos, Claude Pouchan. Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design. Chemical Physics, Elsevier, 2004, 300 (1-3), pp.41-51. ⟨10.1016/j.chemphys.2004.01.007⟩. ⟨hal-01598749⟩
  43. Philippe Carbonnière, Didier Bégué, Claude Pouchan. Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF. Journal of Physical Chemistry A, American Chemical Society, 2002, 106 (40), pp.9290-9293. ⟨10.1021/jp021321v⟩. ⟨hal-01598757⟩
  44. Didier Bégué, Philippe Carbonnière, Claude Pouchan. CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO-. Journal of Physical Chemistry A, American Chemical Society, 2001, 105 (50), pp.11379-11382. ⟨hal-01598764⟩