Publications
 

--> in the Laboratory of ICB, Dijon:


P77 M. Jorfi, T. Gonzalez-Lezana, A. Zanchet, P. Honvault, B. Bussery-Honvault,  J. Phys. Chem. A  117 (2013) 1872-1879

"Quasi-classical Trajectory and Statistical Quantum Calculations for the C + OH  --> CO + H Reaction on the First Excited 12A" Potential Energy Surface


P76 T. Rajagopala Rao, S. Goswami, S. Mahapatra, B. Bussery-Honvault, P. Honvault, J. Chem. Phys. 138 (2013) 094318-1:10

"Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state


P75 M. Lepers,  B. Bussery-Honvault,  O. Dulieu, J. Chem. Phys. 137 (2012) 234305-1:12 

"Long-range interactions in the ozone molecule: spectroscopic and dynamic point of views


P74 F. Thibault, O. Vieuxmaire, T. Sizun, B. Bussery-Honvault,  Mol. Phys. 110 (2012) 2761-2771  

"An ab initio potential energy surface for the C2H2-N2: system


P73  C.-M. Ouk, N. Zvereva-Loëte, Y. Scribano, B. Bussery-Honvault,  J. Comp. Chem. 33 (2012) 2211
"
Transition State Theory Thermal Rate Constants and RRKM-Based Branching Ratios for the N(2D) + CH4 Reaction Based on Multi-State and Multi-Reference Ab Initio Calculations of Interest for the Titan's Chemistry


P72 T. Stoecklin, B. Bussery-Honvault,  P. Honvault, F. Dayou, Comp. Theor. Chem. 990 (2012) 39-46 
"Asymptotic potentials and rate constants in the adiabatic capture centrifugal  sudden approximation for X + OH(X2Pi) --> OX + H(2S) reactions where 
X = O(3P), S(3P) or N(4S)


P71  C.-M. Ouk, N. Zvereva-Loëte, B. Bussery-Honvault,  Chem.Phys.Lett. 515 (2011) 13-18 
"
Towards a converged barrier height for the entrance channel transition state of the  N(2D) + CH4 reaction and its implication for the chemistry in Titan's atmosphere

P70 P. Defazio, B. Bussery-Honvault,   P. Honvault, C. Petrongolo, J. Chem.Phys. 135 (2011) 114308. 
"
Non-adiabatic quantum dynamics of the C(1D) + H2 --> CH + H: Coupled channel calculations including Renner-Teller and Coriolis terms


-> in the Institute of  UTINAM, Besançon :


P69 M. Jorfi, P. Honvault, B. Bussery-Honvault,  L. Bañares, N. Bulut,  Mol. Phys. 109 (2011) 543-550
"Influence of the ro-vibrational and isotope effects on the dynamics of  the C(3P) + OD(X2Pi)  --> CO(X 1Sigma+) + D(2S) reaction

P68 M. Jorfi, B. Bussery-Honvault,   P. Honvault, T. Stoecklin, P. Larrégaray, Ph. Halvick,  J. Phys. Chem. A 114 (2010) 7494-7499
"Theoretical sensitivity of  the C(3P) + OH(X2Pi)  --> CO(X 1Sigma+) + H(2S) rate constant: the role of the  long-range potential”

P67
 Paolo Defazio, Pablo Gamallo, Miguel Gonzalez, Sinan Akpinar, B. Bussery-Honvault,  P. Honvault, Carlo Petrongolo,  J. Chem. Phys. 132 (2010) 104306
"Quantum dynamics of  the C(1D) + HD and C(1D) + n-D2 reactions on  the a1A' and b1A'' surfaces”

P66
N. Balucani, P. Casavecchia, F.J. Aoiz, L. Banares, J.-M. Launay,  B. Bussery-Honvault,  P. Honvault, Mol. Phys. 108(3-4) (2010) 373-380 
"
The dynamics of  the C(1D) + H2 reaction: a comparison of crossed molecular beam experiments with quantum mechanical and trajectory calculations on the first two singlet  ( 11A' and 11A") potential energy surfaces

P65 B. Bussery-Honvault,  F. Dayou,  J. Phys. Chem. A 113 (2009) 14961-14968
"The Si(3P) + OH(X2Pi) interaction: long range multipolar potentials of the eighteen spin-orbit states”

P64  Paolo Defazio, Carlo Petrongolo, B. Bussery-Honvault,  P. Honvault, J. Chem. Phys. 131 (2009) 114303 
"
Born-Oppenheimer quantum dynamics of  the C(1D) + H2 reaction on  the a1A1 and b1B1 surfaces”

P63 A. Zanchet, B. Bussery-Honvault,  M. Jorfi, P. Honvault,  Phys. Chem. Chem. Phys. 11 (2009) 6182-6191

"Study of  the C(3P) + OH(X2Pi)  --> CO(X 1Sigma+) + H(2S) reaction: fully global ab initio potential energy surfaces of the 12A' and 14A' excited states and non adiabatic couplings”


P62 Niyazi Bulut, A. Zanchet, P. Honvault, B. Bussery-Honvault,  L. Banares, J. Chem. Phys. 130 (2009) 194303 

"Time-dependent wave packet and quasiclassical trajectory study of the C(3P) + OH(X2Pi)  --> CO(X 1Sigma+) + H(2S) reaction  at the state to state level"


P61 B. Bussery-Honvault,  F. Dayou, A. Zanchet,   J. Chem.  Phys. 129 (2008) 234302(1-10)

"Long range multipolar potentials of the 18 spin-orbit states arising from the C(3P) + OH(X2Pi) interaction”


P60 F. Thibault, B. Corretja, A. Viel, D. Bermejo, R.Z. Martinez, B. Bussery-Honvault,  AIP conference proceedings, 2008, "Spectral line shape  V15", Vol.1058 , p131-138  

"Linewidths of C2H2 perturbed by H2 calculations from an ab initio potential and comparison with experimental results


P59 F. Thibault, B. Corretja, A. Viel, D. Bermejo, R.Z. Martinez, B. Bussery-Honvault,   Phys. Chem. Chem. Phys. 10 (2008) 5419-5428

"Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential


P58 S.E. Lokshtanov, B. Bussery-Honvault and A. A. Vigasin,  Mol. Phys. 106 (2008) 1227-1231

"Extensive ab initio study of the integrated IR intensity in the N2 fundamental collision-induced band"

P57 A. Zanchet, Ph. Halvick, B. Bussery-Honvault, P. Honvault,  J. Chem. Phys. 128 (2008) 204301

“Differential cross sections and product energy  using a quasi-classical trajectory method"

P56
D. Cappelletti, F. Pirani, L. Gomez, B. Bussery-Honvault , M. Bartolomei,  Phys. Chem. Chem. Phys. 10 (2008) 4281-4293

“A bond-bond description of the intermolecular interaction energy : the case of weakly bound N2-H2 and N2-N2 complexes”


P55 A. Zanchet, P. Honvault, B. Bussery-Honvault,  Ph. Halvick, J.-C. Rayez, S.Y. Lin, H. Guo, 
Molecules in Space & Laboratory conference proceedings, Paris, May 14-18 (2007), Editors: J.L. Lemaire, F. Combes. Publisher: S. Diana., p.118 
“Theoretical determination of cross-sections and rate constants for the O(3P) + OH(X2Pi)  --> O2(X 3Sigmag-) + H(2S)  and C(3P) + OH(X2Pi)  --> CO(X 1Sigma+) + H(2S) reactions"

P54 L. Gomez, B. Bussery-Honvault , T. Cauchy, M. Bartolomei, D. Cappelletti, F. Pirani, Chem. Phys. Lett. 445 (2007) 99-107 
“Global fits of new intermolecular ground state potential energy surfaces for N2-H2 and N2-N2 van der Waals dimers

P53 L. Gomez, R.Z. Martinez, D. Bermejo, F. Thibault, P. Joubert, B. Bussery-Honvault, J. Bonamy,  J. Chem. Phys. 126 (2007) 204302
Q-branch line widths of N2 perturbed by H2: experiments and quantum calculations from an ab initio potential

P52 A. Zanchet, Ph. Halvick, J.-C. Rayez, B. Bussery-Honvault, P. Honvault,  J.  Chem. Phys. 126 (2007) 184308
“Cross sections and rate constants for the C(3P) + OH(X2Pi) 
--> CO(X 1Sigma+) + H(2S) reaction using a quasi-classical trajectory method”


->in  the "Laboratoire de Physique Moléculaire ( LPM)", Besançon:

P51 A. Zanchet, B. Bussery-Honvault, P. Honvault, “Study of the C(3P) + OH(X2Pi) --> CO(X 1Sigma+) + H(2S) reaction: a fully global ab initio potential energy surface of the X2A’ state”, J. Phys. Chem. A 110 (2006) 12017-12025.

-> in the "Laboratoire de Physique des Atomes, Lasers, Molécules et Surfaces (PALMS)", Rennes:

P50 B. Bussery-Honvault, R. Moszynski, J.-M. Launay, T. Korona, “Theoretical spectroscopy of the calcium dimer in the A1Su+, c3Pu, and a3Su+ manifolds: an ab initio nonadiabatic treatment”, J. Chem. Phys. 125 (2006) 114315.

P49 B. Bussery-Honvault, R. Moszynski, “Ab initio study of the Ca2 dimer: potential energy curves of the first twenty singlet and triplet excited states including spin-orbit couplings and transition dipole moments”, Mol. Phys. 104 (2006) 2387-2402.

P48 P. Honvault, B. Bussery-Honvault, J.-M. Launay, F.J. Aoiz, L. Banares, "Quantum mechanical and quasiclassical trajectory scattering calculations for the C(1D) + H2 reaction on the second excited 1 1A" potential energy surface ", J. Chem. Phys. 124 (2006) 154314.

P47 B. BUSSERY-HONVAULT, R. MOSZYNSKI, J.-M. LAUNAY, “Photoassociation of cold calcium atoms through the A1Su+(1S+1D), c3Pu(1S+3P), and a3Su+(1S+3P) states: an ab initio nonadiabatic treatment”, Phys. Rev. A 72 (2005) 012702 .

P46 S. KASSI, D. ROMANINI, A. CAMPARGUE, B. BUSSERY-HONVAULT, “Very high sensitivity CW-Cavity Ring Down Spectroscopy: Application to the a1Dg(0)-X3Sg-(1) O2 band near 1.58 mm”, Chem. Phys. Lett. 409 (2005) 281-287.

P45 B. BUSSERY-HONVAULT, R. MOSZYNSKI, J. BOISSOLES, “Ab initio potential energy surface and pressure broadening coefficients for the He-CH3F complex”, J. Molec. Spectr. 232 (2005) 73-79.

P44 B. BUSSERY-HONVAULT, J. JULIEN, P. HONVAULT and J.-M. LAUNAY, “Global 11A” potential energy surface of CH2 and quantum dynamics of a sideways insertion mechanism for the C(1D) + H2 --> CH(X2P)+H reaction”, Phys. Chem. Chem. Phys. 7 (2005) 1476-1481.

P43 N. BALUCANI, G. CAPOZZA, L. CARTECHINI, A. BERGEAT, R. BOBBENKAMP, P. CASAVECCHIA, F.J. AOIZ, L. BANARES, P. HONVAULT, B. BUSSERY-HONVAULT, J.-M. LAUNAY, "Dynamics of the insertion reaction C(1D) + H2 : A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations", Phys. Chem. Chem. Phys. 6 (2004) 4957-4967.

P42  R. MOSZYNSKI,  G. LACH, M. JASZUNSKI, B. BUSSERY-HONVAULT,  "The Long-range relativistic interactions in the Cowan-Griffin approximation and their QED retardation. Application to helium, calcium and cadmium dimers", Phys. Rev. A  68(2003) 052706.

P41  P. ZUCHOWSKI, B. BUSSERY-HONVAULT, R. MOSZYNSKI, B. JEZIORSKI, "Dispersion energy of high-spin open-shell complexes in the random phase approximation", J. Chem. Phys. 119 (2003) 10497.

P40  B. BUSSERY-HONVAULT, J.-M. LAUNAY, R. MOSZYNSKI, "Cold collisions of ground state calcium atoms in a laser field: a theoretical study", Phys. Rev. A  68(2003) 032718.

P39 R.  MOSZYNSKI, B. BUSSERY-HONVAULT, J.-M. LAUNAY,  "Theoretical prediction of the photoassociation spectra of calcium dimer ", in  Interactions in Ultracold Gases: From Atoms to Molecules, M. Weidemüller, Cl. Zimmermann, (2003) p467-469. ISBN: 3-5274-0389-2

P38  M. MERAWA, M. RERAT, B. BUSSERY-HONVAULT, "Intramolecular dependence of the frequency-dependent polarizabilities of K2 (a3S+u)  and van der Waals dispersion coefficients for K(2S)-K2(a3S+u+) ", J. Molec. Struct. (THEOCHEM) 633 (2003) 137-144.

P37  L. BANARES, F.J. AOIZ, P. HONVAULT, B. BUSSERY-HONVAULT, J.-M. LAUNAY,  "Quantum mechanical and quasi-classical trajectories study of the C(1D) + H2 reaction dynamics", J. Chem. Phys. 118 (2003) 565-568.

P36  B. BUSSERY-HONVAULT, R. MOSZYNSKI, and J. BOISSOLES, "Theoretical study of interaction potential and pressure broadening of spectral  lines  for the He-CH3F complex", in Proceeding of the ARW workshop  on "Weakly Interacting Molecular Pairs: Unconventional
 Absorbers of Radiation in the Atmosphere", NATO Science Series of Kluwer, (2003). ISBN: 1-4020-1596-8

P35  M. RERAT, B. BUSSERY-HONVAULT , "Intramolecular dependence of the frequency-dependent polarizabilities of Li2 (a3S+u) and Na2 (a3S+u) and van der Waals dispersion coefficients for atom-diatom and diatom-diatom alkali dimers", Mol. Phys. 101 (2003) 373-380.

P34  S.D. LE PICARD, P. HONVAULT, B. BUSSERY-HONVAULT, A. CANOSA, D. CHASTAING,  S. LAUBE, I.R. SIMS, J.-M. LAUNAY, and B.R. ROWE, "Experimental and theoretical study of intramultiplet transitions in collisions of C(3P) and  Si(3P) with He", J. Chem. Phys. 117 (2002) 10109-10120.

P33  B. BUSSERY-HONVAULT, P. HONVAULT, J.-M. LAUNAY, "A study of the C(1D) + H2 --> CH + H reaction: Global  potential energy surface and quantum dynamics",  J. Chem. Phys. 115 (2001) 10701-10708.

P32 T. KORONA, R. MOSZYNSKI, F. THIBAULT, J.-M. LAUNAY, B. BUSSERY-HONVAULT, J. BOISSOLES, P.E.S. WORMER, "Spectroscopic, collisional and thermodynamic properties of the He-CO2 complex from an ab initio potential: theoretical predictions and confrontation with the experimental data", J. Chem. Phys. 115 (2001) 3074-3084.

P31 L. BIENNIER, D. ROMANINI, A. KACHANOV, A. CAMPARGUE, B. BUSSERY-HONVAULT, R. BACIS, "Structure and rovibrational analysis of the [O2(1Dg)]2 <-- [O2(3S-g)]2 transition of the O2 dimer", J. Chem. Phys. 112 (2000) 6309-6321.

P30 V. VEYRET, B. BUSSERY-HONVAULT, S. Ya. UMANSKII, "Quantum mechanical study of the vibrational-rotational structure of [O2(1Dg)]2, Part II", Phys. Chem. Chem. Phys. 1 (1999) 3395-3402.

P29 B. BUSSERY-HONVAULT, V. VEYRET, " Quantum mechanical study of the  vibrational -rotational structure of [O2(3S-g)]2, Part I", Phys. Chem. Chem. Phys. 1 (1999) 3387-3393.

P28 M. RERAT, M. MERAWA, B. BUSSERY-HONVAULT, " Ab initio calculations of dipole polarizabilities of Na and K in their 3 2D-state and determination of long-range coefficients for S+D molecular states of Na2, K2 and NaK.", J. Chem. Phys. 109 (1998) 7246-7251.

P27 S.D. LE PICARD, B. BUSSERY-HONVAULT, C. REBRION-ROWE, P. HONVAULT, A. CANOSA, J.-M. LAUNAY, B.R. ROWE, "Fine structure relaxation of aluminum by atomic argon between 30 and 300K: An experimental and theoretical study", J. Chem. Phys. 108 (1998) 10319-10326.

P26 A. CAMPARGUE, L. BIENNIER, A. KACHANOV,  R. JOST, B. BUSSERY-HONVAULT, V. VEYRET, S. CHURASSY,  R. BACIS, "Rotationally resolved absorption spectrum of the O2 dimer in the visible range", Chem. Phys. Lett. 288 (1998) 734-742.

P25 B. BUSSERY-HONVAULT, V. VEYRET, "Comparative studies of the lowest singlet states of (O2)2 including ab initio calculations of the four excited singlet states dissociating into O2(1Dg)+ O2(1Dg)". J. Chem. Phys. 108 (1997) 3243-3248.


-> in the "Laboratoire de Spectrométrie Ionique et  Moléculaire (LASIM)", Lyon:


P24 A.J. BOUVIER, D. INARD, V. VEYRET, B. BUSSERY, R. BACIS, S. CHURASSY, J. BRION and J. MALICET , R.H. Judge, "Contribution to the analysis of the 3A2 <-- X1A1 Wulf transition of ozone by High Resolution Fourier Transform Spectrometry", J. Mol. Spect. 190 (1997) 189-197.

P23 M. RERAT, B. BUSSERY and M. AUBERT-FRECON, "Dipolar polarizabilities of Li, C and O and long range coefficients for various molecular states of Li2, CO et O2 ", J. Mol. Spect. 182 (1997) 260-270.

P22 A.J. BOUVIER, R. BACIS, B. BUSSERY, S. CHURASSY, D. INARD, M. NOTA, J. BRION, J. MALICET and S.M. ANDERSON, "Characterization of a metastable state of ozone by high resolution Fourier transform spectrometry", Chem. Phys. Lett. 255 (1996) 263-266.

P21 A.J. BOUVIER, B. BUSSERY, S. CHURASSY, D. INARD, M. NOTA, V. VEYRET, R. BACIS and F. BOHR, J. BRION, J. MALICET , "Spectrometric characterization of a metastable state of ozone Polar Stratospheric ozone ", Proceedings of the Third European Workshop, Schliersee, Bavaria FRG, Published by the European Commission, Edited by J.A. Pyle, N.R.P. Harris and G.T. Amanatidis, (1996) 707-712.

P20 B. BUSSERY, "An Intermolecular potential for (O2)2 involving O2(1Dg)", Chem. Phys. 184 (1994) 29-38.

P19 B. BUSSERY, S.Ya. UMANSKII, M. AUBERT-FRECON and O. BOUTY, "Exchange interactions between two O2 molecules using the asymptotic method", J. Chem. Phys. 101 (1994) 416-423.

P18 B. BUSSERY, P.E.S. WORMER, "A van der Waals intermolecular potential for (O2)2", J. Chem. Phys. 99 (1993) 1230-1239.

P17 B. BUSSERY and M. AUBERT-FRECON, "Semi-empirical model potentials for the interaction between two O2 ground state molecules", J. Mol. Struct. (Theochem) 254 (1992) 307-314.

P16 D. CERNY, R. BACIS, B. BUSSERY, M. NOTA, "Experimental determination and calculation of the collision relaxation rates in the 52P1/2 and 52P3/2 levels of the atomic iodine", J. Chem. Phys. 95 (1991) 5790-5798.

P15 B. BUSSERY and M. AUBERT-FRECON, "Semi-empirical investigation of the angular dependence of the interaction energy between two ground state oxygen molecules", Chem. Phys. Lett. 179 (1991) 393-397.

P14 D. CERNY, M. AUBERT-FRECON, R. BACIS, B. BUSSERY and J. VERGES, "Pressure broadening of the atomic iodine 52P1/2 - 52P3/2 transition", SPIE, Proceedings 7th International Symposium on Gas Flow and Chemical Lasers (Vienne, Autriche, 1988) 1031 (1989) .

P13 B. BUSSERY, M.E. ROSENKRANTZ, D.D. KONOWALOW and M. AUBERT- FRECON, "Semi-empirical determination of the long-range molecular states dissociating to C(3PJ) + O(3PJ)", Chem. Phys. 134 (1989) 7-18.

P12 B. BUSSERY, Y. ACHKAR and M. AUBERT-FRECON, "Coulomb interaction energy including overlap effects for the ground state of LiNa and Na2", Chem. Phys. Letters 154 (1989) 280-284.

P11 B. BUSSERY and M. AUBERT-FRECON, "Coulomb interaction energy including overlap effects between two one- active electron atoms in various electronic states. Application to the interaction Li(2s) + Li(2s)", J. Chem. Phys. 88 (1988) 5663-5672.

P10 B. BUSSERY, Y. ACHKAR and M. AUBERT-FRECON, "Long-range molecular states dissociating to the three or four lowest asymptotes for the ten heteronuclear diatomic alkali molecules", Chem. Phys. 116 (1987) 319-338.

P9 A. ROSS, B. BUSSERY, G.H. JEUNG, M.C. BACCHUS-MONTABONEL and M. AUBERT-FRECON, "Courbes d'énergie potentielle calculées pour les états électroniques les plus bas de KH et RbH", J. Chem. Phys. 84 (1987) 745-750.

P8 H.W. JONES, B. BUSSERY and C.A. WEATHERFORD, "An "E matrix" for the Löwdin a-function, expanded in a Taylor series : an analytic treatment of molecular charge density near the origin", Int. J. of Quantum Chem. SYMP. 21 (1987) 693-698.

P7 B. BUSSERY, M. SAUTE and M. AUBERT-FRECON, "Calculated long-range ground and excited molecular states of alkali hydride molecules", Chem. Phys. 109 (1986) 39-46.

P6 B. BUSSERY and M. AUBERT-FRECON, "Long-range interactions between two identical alkali atoms Li and Na in various electronic state", J. Mol. Spectrosc. 115 (1986) 169-174.

P5 B. BUSSERY and M. AUBERT-FRECON, "Potential energy curves and vibration-rotation energies for the two purely long-range bound states 1u and O-g of the alkali dimers M2 dissociating to M(ns2S1/2) + M(ns2P3/2) with M=Na, K, Rb and Cs", J. Mol. Spectrosc. 113 (1985) 21-27.

P4 B. BUSSERY and M. AUBERT-FRECON, "Calculated long-range coefficients Cn (n=6, 8, 10) for the interactions Na(3s) + K(4s) and Na(3s) + K(4p)", J. Phys. B 18 (1985) L379-L381.

P3 B. BUSSERY and M. AUBERT-FRECON, "Multipolar long-range electrostatic, dispersion and induction energy terms for the interactions between two identical alkali atoms, Li, Na, K, Rb and Cs in various electronic states", J. Chem. Phys. 82 (1985) 3224-3234.

P2 B. BUSSERY and M. AUBERT-FRECON, "Calculated long-range electrostatic and dispersion interactions of M(ns2S) with M(ns2S) or M(np2P) for M=Li and Na when neglecting spin-orbit effects ", Chem. Phys. Lett. 105 (1984) 64-71.

P1 M. SAUTE, B. BUSSERY AND M. AUBERT-FRECON , "Coefficients d'interaction à grande distance pour les 23 états moléculaires de Cl2 et de Br2 ", Mol. Phys. 51 (1984) 1459-1474.