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Full Quantum State Resolved Scattering Dynamics of the F+H_(2)→HF+H Reaction at 5.02 kJ/mol 被引量:1
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作者 邱明辉 任泽峰 +4 位作者 车丽 戴东旭 史提夫 王秀岩 杨学明 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第2期93-95,共3页
A crossed molecular beams, state-to-state scattering study was carried out on the F+H2→HF+H reaction at the collision energy of 5.02 kJ/mol, using the highly sensitive H atom Rydberg tagging time-of-flight method. ... A crossed molecular beams, state-to-state scattering study was carried out on the F+H2→HF+H reaction at the collision energy of 5.02 kJ/mol, using the highly sensitive H atom Rydberg tagging time-of-flight method. All the peaks in the TOF spectra can be clearly assigned to the ro-vibrational structures of the HF product. The forward scattering of the HF product at v′=3 has been observed. The small forward scattering of the HF product at v′=2 has also been detected. Detailed theoretical analysis is required in order to fully understand the dynamical origin of these forward scattering products at this high collision energy. 展开更多
关键词 Crossed molecular beams reactive scattering State-to-state dynamics Reaction resonance
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An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation
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作者 李学明 孙志刚 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2017年第6期761-770,I0003,共11页
The exact short time propagator, in a form similar to the Crank-Nicholson method but in the spirit of spectrally transformed Hamiltonian, was proposed to solve the triatomic reactive time-dependent schrodinger equatio... The exact short time propagator, in a form similar to the Crank-Nicholson method but in the spirit of spectrally transformed Hamiltonian, was proposed to solve the triatomic reactive time-dependent schrodinger equation. This new propagator is exact and unconditionally convergent for calculating reactive scattering processes with large time step sizes. In order to improve the computational efficiency, the spectral difference method was applied. This resulted the Hamiltonian with elements confined in a narrow diagonal band. In contrast to our previous theoretical work, the discrete variable representation was applied and resulted in full Hamiltonian matrix. As examples, the collision energy-dependent probability of the triatomic H+H2 and O+O2 reaction are calculated. The numerical results demonstrate that this new propagator is numerically accurate and capable of propagating the wave packet with large time steps. However, the efficiency and accuracy of this new propagator strongly depend on the mathematical method for solving the involved linear equations and the choice of preconditioner. 展开更多
关键词 Time-dependent wavepacket method Spectral difference Spectrally transformed Hamiltonian Exact short time propagator reactive scattering
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Crossed Molecular Beams and Theoretical Studies of the O(~3P)+1,2-Butadiene Reaction:Dominant Formation of Propene+CO and Ethylidene+Ketene Molecular Channels
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作者 Adriana Caracciolo Gianmarco Vanuzzo +4 位作者 Nadia Balucani Domenico Stranges Silvia Tanteri Carlo Cavallotti Piergiorgio Casavecchia 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2019年第1期113-122,I0002,共11页
Detailed understanding of the mechanism of the combustion relevant multichannel reactions of O(3P) with unsaturated hydrocarbons (UHs) requires the identification of all primary reaction products, the determination of... Detailed understanding of the mechanism of the combustion relevant multichannel reactions of O(3P) with unsaturated hydrocarbons (UHs) requires the identification of all primary reaction products, the determination of their branching ratios and assessment of intersystem crossing (ISC) between triplet and singlet potential energy surfaces (PESs). This can be best achieved combining crossed-molecular-beam (CMB) experiments with universal, soft ionization, mass-spectrometric detection and time-of-flight analysis to high-level ab initio electronic structure calculations of triplet/singlet PESs and RRKM/Master Equation computations of branching ratios (BRs) including ISC. This approach has been recently demonstrated to be successful for O(3P) reactions with the simplest UHs (alkynes, alkenes, dienes) containing two or three carbon atoms. Here, we extend the combined CMB/theoretical approach to the next member in the diene series containing four C atoms, namely 1,2-butadiene (methylallene) to explore how product distributions, branching ratios and ISC vary with increasing molecular complexity going from O(3P))+propadiene to O(3P)+1,2-butadiene. In particular, we focus on the most important, dominant molecular channels, those forming propene+CO (with branching ratio ∽0.5) and ethylidene+ketene (with branching ratio ∽0.15), that lead to chain termination, to be contrasted to radical forming channels (branching ratio ∽0.35) which lead to chain propagation in combustion systems. 展开更多
关键词 reactive scattering Crossed molecular beams O(3P) reaction dynamics O(3P)+diene reactions Soft electron ionization Intersystem crossing Ab initio quantum chemistry
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Quantum mechanical reaction dynamics in collisions of chlorine atom with hydrogen molecule
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作者 Meishan ZHAO The James Franck Institute, the University of Chicago, Chicago, Illinois 60637, U.S.A. 《Chinese Journal of Chemistry》 SCIE CAS CSCD 1994年第3期213-222,共10页
We report the accurate determinations of quantum mechanical state-to-state probabilities tor reactions Cl + H2 - HCl + H and H' + HCl - H'Cl + H by the generalized Newton variational principle, on the most acc... We report the accurate determinations of quantum mechanical state-to-state probabilities tor reactions Cl + H2 - HCl + H and H' + HCl - H'Cl + H by the generalized Newton variational principle, on the most accurate available potential energy surface. We compare the results for three versions of realistic potential energy surfaces, and to those from hyperspherical close-coupling calculations. 展开更多
关键词 Triatomic COLLISION reactive scattering Green's function reactance matrix scattering matrix reactive transition probability.
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