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Results: 1-22 |
Results: 22
Ab initio ground PES and QCT study of the influence of molecular alignmentand vibrational excitation on the K+HF -> KF+Hreaction
Authors: Sayos, R Hernando, J Sierra, JD Rodriguez, MA Gonzalez, M
Citation: R. Sayos et al., Ab initio ground PES and QCT study of the influence of molecular alignmentand vibrational excitation on the K+HF -> KF+Hreaction, PHYS CHEM P, 3(21), 2001, pp. 4701-4711
Influence of collision energy on the nascent OH(X-2 Pi, upsilon ''=0-4) product energetics for the reaction of O(D-1) with ethane. A laser-induced fluorescence and quasiclassical trajectory study
Authors: Gonzalez, M Puyuelo, MP Hernando, J Sayos, R Enriquez, PA Guallar, J
Citation: M. Gonzalez et al., Influence of collision energy on the nascent OH(X-2 Pi, upsilon ''=0-4) product energetics for the reaction of O(D-1) with ethane. A laser-induced fluorescence and quasiclassical trajectory study, J PHYS CH A, 105(43), 2001, pp. 9834-9844
Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest (2)A ' potential energy surface involved in the N(D-2)+O-2(X (3)Sigma(-)(g))-> O(P-3) plus NO(X (2)Pi) atmospheric reaction
Authors: Gonzalez, M Miquel, I Sayos, R
Citation: M. Gonzalez et al., Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest (2)A ' potential energy surface involved in the N(D-2)+O-2(X (3)Sigma(-)(g))-> O(P-3) plus NO(X (2)Pi) atmospheric reaction, J CHEM PHYS, 115(6), 2001, pp. 2530-2539
Ab initio ground potential energy surface ((3)A(')) for the O(P-3)+N2O reaction and kinetics study
Authors: Gonzalez, M Valero, R Sayos, R
Citation: M. Gonzalez et al., Ab initio ground potential energy surface ((3)A(')) for the O(P-3)+N2O reaction and kinetics study, J CHEM PHYS, 115(6), 2001, pp. 2540-2549
The lowest doublet and quartet potential energy surfaces involved in the N(S-4)+O-2 reaction. I. Ab initio study of the C-s-symmetry ((2)A ', (4)A ')abstraction and insertion mechanisms
Authors: Sayos, R Oliva, C Gonzalez, M
Citation: R. Sayos et al., The lowest doublet and quartet potential energy surfaces involved in the N(S-4)+O-2 reaction. I. Ab initio study of the C-s-symmetry ((2)A ', (4)A ')abstraction and insertion mechanisms, J CHEM PHYS, 115(3), 2001, pp. 1287-1297
Ab initio CASPT2//CASSCF study of the O(D-1)+H2O(X (1)A(1)) reaction
Authors: Sayos, R Oliva, C Gonzalez, M
Citation: R. Sayos et al., Ab initio CASPT2//CASSCF study of the O(D-1)+H2O(X (1)A(1)) reaction, J CHEM PHYS, 115(19), 2001, pp. 8828-8837
Ab initio, VTST, and QCT study of the 1(2)A('') potential energy surface of the N(D-2)+O-2(X-3 Sigma(-)(g))-> O(P-3)+NO(X-2 Pi) reaction
Authors: Gonzalez, M Miquel, I Sayos, R
Citation: M. Gonzalez et al., Ab initio, VTST, and QCT study of the 1(2)A('') potential energy surface of the N(D-2)+O-2(X-3 Sigma(-)(g))-> O(P-3)+NO(X-2 Pi) reaction, J CHEM PHYS, 115(19), 2001, pp. 8838-8851
Ab initio (1)A ' ground potential energy surface and transition state theory kinetics study of the O(D-1)+N2O -> 2NO, N-2+O-2(a (1)Delta(g)) reactions
Authors: Gonzalez, M Valero, R Anglada, JM Sayos, R
Citation: M. Gonzalez et al., Ab initio (1)A ' ground potential energy surface and transition state theory kinetics study of the O(D-1)+N2O -> 2NO, N-2+O-2(a (1)Delta(g)) reactions, J CHEM PHYS, 115(15), 2001, pp. 7015-7031
Nascent OH (X-2 Pi) product state distributions from the reaction of O(D-1) with ethylene. A laser-induced fluorescence study
Authors: Gonzalez, M Puyuelo, MP Hernando, J Martinez, R Sayos, R Enriquez, PA
Citation: M. Gonzalez et al., Nascent OH (X-2 Pi) product state distributions from the reaction of O(D-1) with ethylene. A laser-induced fluorescence study, CHEM P LETT, 346(1-2), 2001, pp. 69-80
Ab initio and DFT study of the ground (3)A ' potential energy surface for the O(P-3)+N2O -> 2NO reaction
Authors: Gonzalez, M Valero, R Sayos, R
Citation: M. Gonzalez et al., Ab initio and DFT study of the ground (3)A ' potential energy surface for the O(P-3)+N2O -> 2NO reaction, CHEM P LETT, 343(1-2), 2001, pp. 119-129
Collision energy effects on the dynamics of the reaction O(P-3)+CH4(X(1)A(1))-> OH(X-2 Pi)+CH3(X(2)A(2)'')
Authors: Sayos, R Hernando, J Puyuelo, MP Enriquez, PA Gonzalez, M
Citation: R. Sayos et al., Collision energy effects on the dynamics of the reaction O(P-3)+CH4(X(1)A(1))-> OH(X-2 Pi)+CH3(X(2)A(2)''), CHEM P LETT, 341(5-6), 2001, pp. 608-618
VTST kinetics study of the N(D-2)+O-2(X-3 Sigma(-)(g)) -> NO(X-2 Pi)+O(P-3,D-1) reactions based on CASSCF and CASPT2 ab initio calculations includingexcited potential energy surfaces
Authors: Gonzalez, M Miquel, I Sayos, R
Citation: M. Gonzalez et al., VTST kinetics study of the N(D-2)+O-2(X-3 Sigma(-)(g)) -> NO(X-2 Pi)+O(P-3,D-1) reactions based on CASSCF and CASPT2 ab initio calculations includingexcited potential energy surfaces, CHEM P LETT, 335(3-4), 2001, pp. 339-347
Quasiclassical trajectory study of the H+ClF -> F+HCl, Cl+HF and F+HCl -> Cl+HF reactions and their deuterium isotope variants on a new ((2)A ') ab initio potential energy surface
Authors: Sayos, R Hernando, J Francia, R Gonzalez, M
Citation: R. Sayos et al., Quasiclassical trajectory study of the H+ClF -> F+HCl, Cl+HF and F+HCl -> Cl+HF reactions and their deuterium isotope variants on a new ((2)A ') ab initio potential energy surface, PCCP PHYS C, 2(4), 2000, pp. 523-533
Influence of the collision energy on the O(D-1)+RH -> OH(X-2 Pi)+R (RH = CH4, C2H6, C3H8) reaction dynamics: A laser-induced fluorescence and quasiclassical trajectory study
Authors: Gonzalez, M Puyuelo, MP Hernando, J Sayos, R Enriquez, PA Guallar, J Banos, I
Citation: M. Gonzalez et al., Influence of the collision energy on the O(D-1)+RH -> OH(X-2 Pi)+R (RH = CH4, C2H6, C3H8) reaction dynamics: A laser-induced fluorescence and quasiclassical trajectory study, J PHYS CH A, 104(3), 2000, pp. 521-529
Ab initio and quasiclassical trajectory study of the N(D-2) plus NO(X (2)Pi)-> O(D-1)+N-2(X (1)Sigma(+)(g)) reaction on the lowest (1)A(') potential energy surface
Authors: Gonzalez, M Valero, R Sayos, R
Citation: M. Gonzalez et al., Ab initio and quasiclassical trajectory study of the N(D-2) plus NO(X (2)Pi)-> O(D-1)+N-2(X (1)Sigma(+)(g)) reaction on the lowest (1)A(') potential energy surface, J CHEM PHYS, 113(24), 2000, pp. 10983-10998
A theoretical approach to the O(D-1)+H2O(X (1)A(1)) reaction: Ab initio potential energy surface and quasiclassical trajectory dynamics study
Authors: Sayos, R Oliva, C Gonzalez, M
Citation: R. Sayos et al., A theoretical approach to the O(D-1)+H2O(X (1)A(1)) reaction: Ab initio potential energy surface and quasiclassical trajectory dynamics study, J CHEM PHYS, 113(16), 2000, pp. 6736-6747
Theoretical study of the dynamics, stereodynamics, and microscopic mechanism of the O(D-1)+CH4(X (1)A(1))-> OH(X (2)Pi)+CH3(X (2)A(2)'') reaction
Authors: Gonzalez, M Hernando, J Puyuelo, MP Sayos, R
Citation: M. Gonzalez et al., Theoretical study of the dynamics, stereodynamics, and microscopic mechanism of the O(D-1)+CH4(X (1)A(1))-> OH(X (2)Pi)+CH3(X (2)A(2)'') reaction, J CHEM PHYS, 113(16), 2000, pp. 6748-6759
Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2)
Authors: Sayos, R Valero, R Anglada, JM Gonzalez, M
Citation: R. Sayos et al., Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2), J CHEM PHYS, 112(15), 2000, pp. 6608-6624
An analytical potential energy surface of the HClF ((2)A ') 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
Authors: Sayos, R Hernando, J Hijazo, J Gonzalez, M
Citation: R. Sayos et al., An analytical potential energy surface of the HClF ((2)A ') 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, PCCP PHYS C, 1(6), 1999, pp. 947-956
Ab initio ground potential energy surface and quasiclassical trajectory study of the O(D-1)+CH4(X (1)A(1))-> OH(X (2)Pi)+CH3(X (2)A(2)'') reaction dynamics
Authors: Gonzalez, M Hernando, J Banos, I Sayos, R
Citation: M. Gonzalez et al., Ab initio ground potential energy surface and quasiclassical trajectory study of the O(D-1)+CH4(X (1)A(1))-> OH(X (2)Pi)+CH3(X (2)A(2)'') reaction dynamics, J CHEM PHYS, 111(19), 1999, pp. 8913-8924
Ab initio ground potential energy surface, VTST and QCT study of the O(P-3)+CH4(X(1)A(1))-> OH(X-2 Pi)+CH3(X(2)A(2)'') reaction
Authors: Gonzalez, M Hernando, J Millan, J Sayos, R
Citation: M. Gonzalez et al., Ab initio ground potential energy surface, VTST and QCT study of the O(P-3)+CH4(X(1)A(1))-> OH(X-2 Pi)+CH3(X(2)A(2)'') reaction, J CHEM PHYS, 110(15), 1999, pp. 7326-7338
The dynamics of the O(D-1)+N2O -> NO+NO reaction revisited: a QCT study onmodel potential energy surfaces
Authors: Gonzalez, M Troya, D Puyuelo, MP Sayos, R Enriquez, PA
Citation: M. Gonzalez et al., The dynamics of the O(D-1)+N2O -> NO+NO reaction revisited: a QCT study onmodel potential energy surfaces, CHEM P LETT, 300(5-6), 1999, pp. 603-612
Risultati: 1-22 |