about
Quantum theory of chemical reactions in the presence of electromagnetic fields.Theoretical studies on bimolecular reaction dynamics.Globally accurate potential energy surface for the ground-state HCS(X2A') and its use in reaction dynamics.A possible mechanism for evading temperature quantum decoherence in living matter by feshbach resonance.Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations.Vibrational energy transfer near a dissociative adsorption transition state: State-to-state study of HCl collisions at Au(111).State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).Insights into the semiclassical Wigner treatment of bimolecular collisions.Including quantum effects in the dynamics of complex (i.e., large) molecular systems.Reactive scattering with row-orthonormal hyperspherical coordinates. 4. Four-dimensional-space Wigner rotation function for pentaatomic systems.Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression.Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reaction.Full-dimensional time-dependent wave packet dynamics of H2 + D2 reaction.Rainbows and glories in the angular scattering of the state-to-state F + H2 reaction at E(trans)=0.04088 eV.Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation.Transformation from angle-action variables to Cartesian coordinates for polyatomic reactions.Quantum dynamics of chemical reactions.Real-time propagation of the reduced one-electron density matrix in atom-centered Gaussian orbitals: application to absorption spectra of silicon clusters.Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.Mechanisms of SN2 reactions: insights from a nearside/farside analysis.Semiclassical glory analyses in the time domain for the H + D2(v(i) = 0, j(i) = 0) → HD(v(f) = 3, j(f) = 0) + D reaction.Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isoCross sections and rate constants for the C(P3)+OH(XΠ2)→CO(XΣ+1)+H(S2) reaction using a quasiclassical trajectory method
P2860
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P2860
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
2006年论文
@zh
2006年论文
@zh-cn
name
Theories of reactive scattering.
@ast
Theories of reactive scattering.
@en
type
label
Theories of reactive scattering.
@ast
Theories of reactive scattering.
@en
prefLabel
Theories of reactive scattering.
@ast
Theories of reactive scattering.
@en
P2860
P356
P1476
Theories of reactive scattering.
@en
P2093
Wenfang Hu
P2860
P304
P356
10.1063/1.2213961
P407
P577
2006-10-01T00:00:00Z