A5052401527- Advanced Chemical Physics Studies
- Spectroscopy and Laser Applications
- Atmospheric Ozone and Climate
- Spectroscopy and Quantum Chemical Studies
- Mass Spectrometry Techniques and Applications
- Quantum, superfluid, helium dynamics
- Molecular Spectroscopy and Structure
- Atomic and Molecular Physics
- Cold Atom Physics and Bose-Einstein Condensates
- Atmospheric chemistry and aerosols
- Molecular Junctions and Nanostructures
- Gas Dynamics and Kinetic Theory
- Nuclear physics research studies
- Analytical chemistry methods development
- Plasma Applications and Diagnostics
- bioluminescence and chemiluminescence research
- Electrochemical Analysis and Applications
- Laser Design and Applications
- Photochemistry and Electron Transfer Studies
- Astrophysics and Star Formation Studies
- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- CO2 Reduction Techniques and Catalysts
- Atmospheric and Environmental Gas Dynamics
- Combustion and flame dynamics
Universidad Complutense de Madrid
2004-2024
Rede de Química e Tecnologia
2016-2019
Instituto de Estructura de la Materia
1999-2005
Universidad Pablo de Olavide
2001-2005
University of Southern California
1992
State-resolved differential cross sections for the rotationally inelastic scattering of Ar+NO system have been derived from quasiclassical trajectories and quantum close-coupling calculations on a recent ab initio potential energy surface at collision high resolution experiment (66 meV). Globally good agreement is obtained between theoretical predictions experimental results, although some details are not reproduced in classical calculation. The role attractive repulsive interactions...
Laboratory angular distributions (LAB ADs) have been measured for the Li+HF (v=1, j=1) reaction in a crossed molecular beam experiment at collision energies 0.231 eV and 0.416 compared with results of extensive quasi-classical trajectory (QCT) calculations performed on most recent ab initio potential energy surface (PES) this system. The also include dependence integral differential cross sections range 0.025–0.5 (2.4–48.2 kJ mol−1). In particular, total QCT reactive found to be very good...
Quasiclassical trajectory (QCT) and quantum mechanical (QM) close-coupling calculations have been used to study the state-resolved rotationally inelastic scattering of NO(X2Π1/2,v = 0,j 1/2,e/f) by He on most recent ab initio potential energy surface J. Kłos et al. [J. Chem. Phys. 2000, 112, 2195.]. Opacity functions, integral differential cross sections are reported at collision energies 63 147 meV compared with previous theoretical experimental measurements this other systems. The...
The CASSCF (complete active space self-consistent field) and MRCI (multi-reference configuration interaction) ab initio points of Hernández et al. (J. Chem. Phys., 1996, 105, 2710) have been supplemented with new calculations the same level theory at selected geometries, whole set was used to fit an improved ground (11A′) potential energy surface (PES) for O(1D)+HCl system. were fitted by a polynomial expansion in bond order coordinates, electronic excitation isolated oxygen atom taken care...
Quantum mechanical close-coupling calculations have been used to obtain fully quantum state-resolved differential cross sections and opacity functions for the rotationally inelastic collisions of NO(XΠ2) with He at collision energies 63 147meV using most recent ab initio potential energy surfaces Kłos et al. [J. Chem. Phys. 112, 2195 (2000)]. Double peaks observed in Λ-doublet resolved are shown be related presence analogous corresponding functions. These structures can linked directly a...
In a crossed molecular-beam study we have measured angular and time-of-flight distributions of the product LiF from reaction Li+HF(υ=0)→LiF+H at various collision energies ranging 97to363meV for three markedly different rotational state HF obtained nozzle temperatures close to 315, 510, 850K. Particularly, low intermediate observe significant effects varying j-state populations on shape distributions. At 315K an additional feature appears in which is interpreted as being due scattering...
Quantum mechanical (QM) and quasi-classical trajectory (QCT) rate constant calculations for the O(3P)+HCl(v=0–2)→OH+Cl reactions have been carried out on abinitio potential energy surface (PES) by Koizumi etal. (J. Chem. Phys., 1991, 95, 6421). For reaction of O(3P) with HCl(v=0), QM cumulative probability total angular momentum J=0 was evaluated thermal constants calculated using J-shifting approximation. The results are in close agreement those obtained Thompson Miller 1997, 106, 142; 107,...
The stereodynamics of the Ar + NO ( j = 0) rotational inelastic excitation has been investigated at 66 meV by means quasiclassical trajectories on a recent ab initio potential energy surface. A marked correlation between preferred sense rotation and scattering plane is obtained for highest levels accessible, which are excited in strong repulsive collisions. This result qualitative agreement with quantum mechanical calculations experimental measurements. For lower levels, where interactions...
The reaction between atomic oxygen and molecular hydrogen is an important one in astrochemistry as it regulates the abundance of hydroxyl radical serves to open chemistry diverse astronomical environments. However, existence a high activation barrier with ground state atoms limits its efficiency cold gas. In this study we calculate dependence rate coefficient on rotational vibrational H$_2$ evaluate impact OH interstellar regions strongly irradiated by far-UV photons, where H2 can be...
The collision energy dependence of the Ca(1D2)+ HCl → CaCl(A)+ H reaction cross-section has been measured over low-energy range using time-of-flight technique under crossed-beam conditions. excitation function shows a step-like functionality which seems to be non-classical nature. These steps could associated with opening internal transition states that become available as total increases.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTChemiluminescence from the calcium (Ca*)(3P) + sulfur hexafluoride reaction: absolute cross section, photon yields, and electronic branchingE. Verdasco, V. Saez Rabanos, F. J. Aoiz, A. Gonzalez UrenaCite this: Phys. Chem. 1987, 91, 8, 2073–2075Publication Date (Print):April 1, 1987Publication History Published online1 May 2002Published inissue 1 April...
The dynamics of the reaction O((1)D) + HCl → ClO H, OH Cl has been investigated in detail by means a time-dependent wave packet (TDWP) method comparison with quasiclassical trajectory (QCT) and statistical approaches on ground potential energy surface Martínez et al. [Phys. Chem. Phys., 2000, 2, 589]. Fully coupled quantum mechanical (QM) probabilities for high values total angular momentum (J≤ 50) are reported first time. At low collision regime (E(c)≤ 0.4 eV) TDWP well reproduced QCT...
In the past decade, ring polymer molecular dynamics (RPMD) has emerged as a very efficient method to determine thermal rate coefficients for great variety of chemical reactions. This work presents application this methodology study O(3P) + HCl reaction, which constitutes stringent test any dynamical calculation due rich resonant structure and other features. The coefficients, calculated on 3A' 3A″ potential energy surfaces (PESs) by Ramachandran Peterson [ J. Chem. Phys. 2003 , 119 9590 ],...
The rotational relaxation of molecular nitrogen has been investigated down to temperatures about 5 K with a combination resonance-enhanced multiphoton ionization and supersonic beam time-of-flight techniques. average cross section obtained shows maximum value 50−60 Å2 at 20−30 K. For lower this decreases reaches smaller than 30 T ≈ above K, the slowly as temperature grows converges approximately determinations from other non-jet techniques theoretical estimates available for > 80 results are...
Relative values of the total chemiluminescence cross.section for crossed molecular beam urn:x-wiley:02786273:media:lc023523:lc023523-math-0001 reaction have been measured as a function collision energy. Both metastable calcium atom states 3 P 1 were produced by low voltage de‐discharge while translational excitation SF 6 was achieved via seeding technique. Whereas yield from urn:x-wiley:02786273:media:lc023523:lc023523-math-0002 observed both reactions, no signal detected ground even though...
The dynamics of the O(1D) + HCl(v = 0, j 0) → Cl OH reaction at a 0.26 eV collision energy has been investigated by means quasiclassical trajectory (QCT) and statistical quantum methods. State-resolved cross sections atom velocity distributions have calculated on two different potential surfaces (PESs): H2 surface (Martínez et al. Phys. Chem. 2000, 2, 589) latest Peterson, Bowman, co-workers (PSB2) (J. 113, 6186). comparison with recent experimental results reveals that PSB2 PES manages to...
Orbiting resonances in the F + HD reaction at very low collision energies.
The polarization of the angular momentum with respect to initial velocity reveals intrinsic directional properties in F + HD(<italic>v</italic> = 0.1; <italic>j</italic> 1) reactions that are manifested resonance patterns.
The collision energy dependence of the Ca(3P,1D)+N2O→CaO*+N2 reaction has been determined by time profile measurements under crossed-beam conditions. A narrow velocity distribution N2O beam collides with a pulsed excited metastable Ca(3P,1D) atoms, produced low-voltage discharge. Time-of-flight spectra were used to monitor both reagent translational and chemiluminescence yield CaO* product (green arc band). cross section for excitation CaO green bands decreases increasing 1D reagent, but...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTProduct polarization in the calcium(1D2) + hydrogen chloride .fwdarw. calcium monochloride(B) atom reactionM. Garay, M. Menendez, E. Verdasco, J. Castano, and A. Gonzalez UrenaCite this: Phys. Chem. 1993, 97, 22, 5836–5838Publication Date (Print):June 1, 1993Publication History Published online1 May 2002Published inissue 1 June 1993https://pubs.acs.org/doi/10.1021/j100124a009https://doi.org/10.1021/j100124a009research-articleACS PublicationsRequest...