Dinàmica de Reaccions Atmosfèriques i Sistemes Complexos

• Dinàmica de reaccions: mètodes clàssics i quàntics / Reaction dynamics: classical and quantum methods
• Càlculs ab initio: superfícies d'energia potencial de reaccions químiques / Ab initio calculations: potential energy surfaces for chemical reactions
• Química atmosfèrica: experiments amb tècniques làsers i estudis teòrics / Atmospheric chemistry: experiments with laser techniques and theoretical studies

• 2000

"Crossed beams and theoretical study of the (NaRb)+ collisonal system", A. Aguilar, J. de Andrés, T. Romero; M . Albertí J. M. Lucas, J. M. Bocanegra, J. Sogas and F. X. Gadea, Atom. Molec. Beams, The State of the Art. 2000. R. Compargue Editor, Springer Verlag, GERMANY (2000) 
"The He+H2+ reaction: a dynamical text on potential energy surfaces for a system exhibiting a pronounced resonance pattern", V. Aquilanti, G. Capecchi, S. Cavalli, D. de Fazio, P. Palmieri, C. Puzzarini, A. Aguilar, X. Giménez and J. M. Lucas, Chem. Phys. Lett. 318, 619-628 (2000) 
"Theoretical investigation of the 8 low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2)", R. Sayós, R. Valero, J. M. Anglada and M. González, J. Chem. Phys. 112, 6608-6624 (2000) 
"Quasiclassical trajectory study of the H+ClF-->F+HCl, Cl+HF and F+HCl-->HF reactions and their deuterum isotope variants on a new (2A') ab initio potential energy surface", R. Sayós, J. Hernando, R. Francia and M. González, Phys. Chem. Chem. Phys. 2, 523-533 (2000)
"Influence of the collision energy on the O(1D)+RH-->OH(X2P)+R, (RH=CH4, C2H6, C3H8) reaction dynamics. A laser induced fluorescence and quasiclassical trajectory study", M. González, M. P. Puyuelo, J. Hernando, R. Sayós, P. A. Enríquez, J. Guallar and I. Baños, J. Phys. Chem. A 104, 521-529 (2000) 
 

• 1999

"Cross section exhibiting quantum resonances: The B+OH case", X. Giménez, F. Huarte-Larrañaga, X. Grande, Y. Quirós, M. Albertí and A. Aguilar, Theochem-J. Molec. Struct. 463, 65-74 (1999) 
"Exact quantum 3D cross sections for the Ne + H2+ --> NeH+ + H reaction by the hyperspherical metho d. Comparison with approximate quantum mechanical and classical results", F. Huarte-Larrañaga, X. Giménez, J. M. Lucas , A. Aguilar and J.M. Launay, Phys. Chem. Chem. Phys. 1, 1125-1132 (1999) 
"The influence of initial energy on product vibrational distributions and isotopic mass effects in endoergic reactions: the Mg + FH case", F. Huarte-Larrañaga, X. Giménez, M. Albertí, A. Aguilar, A. Laganà J. M. Alvariño, Phys. Chem. Chem. Phys. 1, 1133-1139 (1999) 
"Towards the ab initio determination of strictly diabatic states, study for (NaRb)+", T. Romero, F. X. Gadea and A. A guilar, J. Chem. Phys. 110, 6219-6228 (1999) 
"Probabilities for the F + H2 --> HF + H reaction by the hyperquantization algorithm: alternative sequential diagonalizat ion schemes", V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar, X. Giménez and J.M. Lucas, Phys. Chem. Chem. Phys. 1, 1091-1098 (1999) 
"The application of complex absorbing potentials to an invariant embedding sacttering method: II. Applications", F. Huarte-Larrañaga, X. Giménez, J.M. Lucas and A. Aguilar, J. Chem. Phys. 111, 1979-1987 (1999) 
"An experimental study of electronic excitation and electron capture processes in Rb(52S1/2) collision with Cs + and Li+ ions", A. Aguilar, J. De Andrés, M. Albertí, J.M. Lucas, J. Sogas, J. M. Bocanegra and T. Romero, Phys. Chem. Chem. Phys. 1, 5607-5613 (1999) 
"Accurate 3D quantum dynamical study of the Ne+H2+-->NeH++H reaction", M. Gilibert, X. Giménez, F. Huarte-Larrañaga, M. González, A. Aguilar, I. Last and M. Baer, J. Chem. Phys. 110, 6278-6287 (1999) 
"Ab initio group potential energy surface and quasiclassical trajectory study of the O(1D)+CH4(X1A1)-->OH(X2P)+CH3(X2A2'') reaction dynamics", M. González, J. Hernando, I. Baños and R. Sayós, J. Chem. Phys. 111, 8913-8924 (1999) 
"Ab initio ground potential energy surface, VTST and QCT study of the O(3P)+CH4 (X1A1)-->OH(X2P)+CH3(X2A2'') reaction", M. González, J. Hernando, J. Millán and R. Sayós, J. Chem. Phys. 110, 7326-7338 
"An analytical potential energy surface of the HClF(2A') system based on ab initio calculations. Variational transition state theory study of the H+ ClF-->F+HCl, Cl+HF and F+HCl-->Cl+HF reactions and their deuterium isotope variants", R. Sayós, J. Hernando, J. Hijazo and M. González, Phys. Chem. Chem. Phys. 1, 947-956 (1999) 
"The dynamics of the O(1D)+N2O-->NO+NO reaction revisited: a QCT study on model potential energy surfaces", M. González, D. Troya, M. P. Puyuelo, R. Sayós and P. A. Enríquez, Chem. Phys. Lett. 300, 603-612 (1999) 
"The mechanism of methoxy radical oxidation by O2 in gas phase. Computational evidence for direct bimolecular hydrogen atom trnasfer assisted by an intermolecular noncovalent O...O bonding interaction", J. M. Bofill, S. Olivella, J. M. Anglada and A. Solé, J. Am. Chem. Soc., 121, 1337-1347 (1999) 
 

• 1998

"Angular momenta correlation in kinematically constrained reactions II: application to the B + OH --> BO + H system", M. Albertí X. Giménez, A. Aguilar and A. González-Ureña, Molec. Phys. 93, 389-397 (1998) 
"Hyperquantization algorithm:II. Implementation for the F+H2 reaction dynamics including open-shell and spin-orbit interaction",V. Aquilanti, S. Cavalli, D. de Fazio, A. Volpi, X. Giménez, A. Aguilar and J. M. Lucas, J. Chem. Phys. 109, 3805-3818 (1998) 
"The application of complex absorbing potentials to an invariant embedding scattering method. I. Theory and computational details" , F. Huarte-Larrañaga, X. Giménez and A. Aguilar, J. Chem. Phys. 109, 5761-5769 (1998) 
"Rb(52P1/2,3/2) and Rb(62P1/2,3/2) formation in Rb(52P1/2,3/2)+ Rb+(1S0) collisions by crossed molecular beams", T. Romero, J. De Andrés, J. Sogas, J. M. Bocanegra, M. Albertí, J. M. Lucas and A. Aguilar, Chem. Phys. Lett. 292, 323-331 (1998) 
"On the accuracy of reactive scattering calculations with absorbing potentials: a new implementation based on a generalized R-matrix propagation", F. Huarte-Larrañaga, X.Giménez, A. Aguilar and M. Baer, Chem. Phys. Lett. 192, 346-350 (1998) 
"Comment to: Reactant-product decoupling approach to state-to-state dynamics calculations for bimolecular reaction and unimolecular fragmentation", F. Huarte-Larrañaga, X. Giménez and A. Aguilar, Farad. Discuss. Chem. Soc. 110, 236-238 (1998) 
"Energy mode effectiveness and tunneling in triatomic reactions: the energy threshold for the Mg+FH->MgF+H reaction", F. Huarte-Larrañaga, X. Giménez, M. Albertí, A. Aguilar, A. Laganà and J. M. Alvariño, Chem. Phys. Lett. 282, 91-99 (1998) 
"An analytical representation of the groud potential energy surface (2A') of the H+Cl2-->HCl+Cl and Cl+HCl-->HCl+Cl reactions, based on ab initio calculations ", M. González, J. Hijazo, J. J. Novoa and R. Sayós, J. Chem. Phys. 108, 3168-3177 (1998) 
"Variational transition state calculation of the rate constants for the N(4Su)+O2(X3Sg-)-->NO(X2P)+O(3Pg) reaction and its reverse between 300 and 5000 K", R. Sayós, J. Hijazo, M. Gilibert and M. González, Chem. Phys. Lett. 284, 101-108 (1998) 
"Theoretical investigation of the low-lying electronic states of dioxirane: Ring opening to dioxymethane and dissociation into CO2 and H2", J. M. Anglada, J. M. Bofill, S. Olivella and A. Solé, J. Phys. Chem., 102, 3398-3406 (1998) 
"Theoretical analysis of the unimolecular gas-phase decompositions of the propane molecular ion", D. J. McAdoo, S. Olivella and A. Solé, J. Phys. Chem. 102, 10798-10804 (1998)

• 1997

"Dynamics of the four-atom BO + H2 --> HBO + H reaction. I: potential energy surface and reaction selectivity from QCT calculations", J. Sogas, M. Albertí, X. Giménez, R. Sayós and A. Aguilar, J. Phys. Chem. A 101, 8877-8886 (1997) 
"Potential energy surface of the O(1D) + N2O --> 2NO, O2 + N2 reactions", I. Last, A . Aguilar, R. Sayós, M. González and M. Gilibert, J. Phys. Chem. A 101, 1206-1215 (1997) 
"Three dimensional quantum mechanical treatment of the reaction Ne + H2 --> NeH+ + H", M. Gilibert, R. M. Blasco, M. González, X. Giménez,A. Aguilar, I. Last and M. Baer, J. Phys. Chem. A 101, 6821-6823 (1997) 
"Electron capture processes in the collision between rubidium ions sodium neutral atoms by crossed molecular beams", T. Romero, J. De Andrés, M. Albertí, J.M. Lucas, and A. Aguilar, Chem. Phys. Lett. 272, 271-277 (1997) 
"Electronic excitation and electron capture processes in the collision between Rb atoms and Na ions by crossed molecular beams", T. Romero, J. De Andrés, J. Sogas, J.M. Bocanegra, M. Albertí, J.M. Lucas, and A. Aguilar, Chem. Phys. Lett. 281, 74-80 (1997) 
"On the translational effect on the OH internal energy distribution arising from the reaction of O(1D) with alkanes", M. González, J. Hernando, R. Sayós, M. P. Puyuelo, P. A. Enríquez, J. Guallar and I. Baños, Faraday Discussions 108, 453-457 (1997) 
"On the production mechanism of highly excited NO from the O(1D)+N2O reaction", M. González, R. Sayós, P. A. Enríquez, D. Troya and M. P. Pueyo, Faraday Discussions 108, 449-453 (1997) 
"Quasiclassical trajectory study of molecular alignment effects on the dynamics of the reactions of Cl, Br and I with H2", M. González, J. D. Sierra, R. Francia and R. Sayós, J. Phys. Chem. A 101, 7513-7521 (1997)

• 1996

"Reactive cross sections involving atomic nitrogen and ground vibrationally excited molecular oxygen and nitric oxide", M. Gilibert, M. González, R. Sayós, A. Aguilar, X. Giménez and J. Hijazo, in Molecular Physics and Hypersonic Flows, Ed. M. Capitelli, Kluwer Academic, Dordrecht, 53-84 (1996) 
"A quasiclassical and approximate quantum mechanical study of the intramolecular isotope effect in proton transfer elementary reactions: The Ne + H2+ --> NeH+(NeD+) + D(H) system a low and moderate collision energies (0.02-0.77eV)", M. González, R. M. Blasco, X. Giménez and A. Aguilar, Chem. Phys. 209, 355-365 (1996) 
"Electronic excitation processes in the collisional system Na(32S) + Rb+(1S) --> Na* + R b+(1S) by crossed molecular beams in the 0.1-5.0 KeV energy range", T. Romero, J. De Andrés, M. Albertí, J.M. Lucas and A. Aguilar, Chem. Phys. 209, 217-226 (1996) 
"Adiabatic and diabatic representations of potential energy curves for the (Na Rb)+ system", T. Romero, J. De Andrés, M. Albertí J. M. Lucas, J. Rubio, J. P. Daudey and A. Aguilar, Chem. Phys. Lett. 261, 583-590 (1996) 
"An ab initio analytical potential energy surface for the O(3P)+CS(X1S+) --> CO(X1S+)+S(3P) reaction useful for kinetic and dynamical studies", M. González, J. Hijazo, J. J. Novoa and R. Sayós, J. Chem. Phys. 105, 10999-11006 (1996) 
"Unimolecular isomerizations and oxygen atom loss in formaldehyde and acetaldehyde carbonyl oxides. A theoretical investigation", J. M. Anglada, J. M. Bofill, S. Olivella and A. Solé J. Am. Chem. Soc., 118, 4635-4647 (1996) 
"Methane elimination from ionized propane through an ion-neutral complex: An ab initio study", S. Olivella, A. Solé and D. J. McAdoo, J. Am. Chem. Soc., 118, 9368-9376 (1996)

• 1995

"Group properties of the acoustic diferential equation", L. Poluyanov, A. Aguilar and M. González, Taylor & Francis, London (1995) 
"On the product vibrational distribution of exoergic reactions: the B + OH systems",A. Aguilar, M. Albertí, X. Giménez, X. Grande, A. Laganà, Chem. Phys. Lett. 233, 201-206 (1995) 
"State-to-state crossed molecular beam measurements for collision processes in Na/Na+, K+ and Cs+ systems", J. de Andrés, M. Prieto, T. Romero, J. M. Lucas, M. Albertí and A. Aguilar, Chem. Phys. Lett. 238, 338-345 (1995) 
"Angular momenta correlation in kinetically constrained reactions: Application to Ba + HI --> BaI + H system", M. Albertí, X. Giménez, A. Aguilar and A. González-Ureña, Mol. Phys. 85, 949-963 (1995)^ 
"A comparison between experimental, quantum and quasiclassical properties for the N + O2 --> NO + O reaction", M. Gilibert, X. Giménez, M. González and R. Sayós and A. Aguilar, Chem. Phys. 191, 1-15 (1995) 
"Dynamics of the N + NO --> N2 + O atmospheric reaction on the 3A'' ground potential energy surface: quantum dynamics study and comparison with quasiclassical and experimental results", A. Aguilar, M. Gilibert, X. Giménez, M. González and R. Sayós, J. Chem. Phys. 103, 4496-4508 (1995) 
"Influence on the potential energy surface on the reaction cross-section: the K + HF --> KF + H system", M. González, M. Gilibert, A. Aguilar and R. Sayós, Chem. Phys. 200, 289-308 (1995) 
"Threshold effects and reaction barrier in the Li + FH reaction and its isotopic variants", A. Laganà, G. Ochoa de Aspuru , A. Aguilar, X. Giménez and J. M. Lucas, J. Phys. Chem. 99, 11696-11700 (1995) 
"Supercomputació i reaccions químiques", Grup de Cinètica i Dinàmica de Reaccions Elementals - U.B., TERAFLOP 7, 2 (1995) 
"Unimolecular decompositions of ionized isopropyl methyl ether: an ab initio and RRKM study", S. Olivella, A. Solé, D. J. McAdoo and L. L. Griffin, J. Am. Chem. Soc, 117, 2557-2564 (1995) 
"Theoretical study of the low-lying electronic states of 4-oxo-2,5-cyclohexadienylidene and their formation from 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one", A. Solé, S. Olivella, J. M. Bofill and J. M. Anglada, J. Phys. Chem., 99, 5934-5944 (1995) 
"Ab intio calculations of the potential energy surface for the thermal decomposition of the phenoxyl radical", S. Olivella, A. Solé and A. García-Raso, J. Phys. Chem., 99, 10549-10556 (1995)