Hong Zhang

Sichuan University

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Xinlu Cheng

Sichuan University

Sean C. Smith

Australian National University

Guosen Wang

Sichuan University

Keli Han

University of Chinese Academy of Sciences

Shinkoh Nanbu

Sophia University

Nan‐Quan Lou

Dalian Institute of Chemical Physics

Guangjun Wang

Chinese Academy of Medical Sciences & Peking Union Medical College

Guo‐Zhong He

Kunming Medical University

Hiroki Nakamura

Japan Atomic Energy Agency

Rongshun Zhu

University of Tennessee Health Science Center

Cooperative Institutions

Sichuan University

Chinese Academy of Sciences

Dalian Institute of Chemical Physics

University of Chinese Academy of Sciences

Shandong University

Xi'an Technological University

Soochow University

Southwest Jiaotong University

Shanghai Jiao Tong University

University of Science and Technology of China

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Calculation of Resonances and Product State Distributions for the Unimolecular Dissociation of H₂S

ChemInform (2002)

Hong Zhang Sean C. Smith

Abstract For Abstract see ChemInform Abstract in Full Text.

10.1002/chin.200239004

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Citations (0)

Converged quantum calculations of HO2 bound states and resonances for J=6 and 10

The Journal of Chemical Physics (2004)

Hong Zhang Sean C. Smith

Bound and resonance states of HO2 are calculated quantum mechanically using both the Lanczos homogeneous filter diagonalization method and the real Chebyshev filter diagonalization method for nonzero total angular momentum J=6 and 10, using a parallel computing strategy. For bound states, agreement between the two methods is quite satisfactory; for resonances, while the energies are in good agreement, the widths are in general agreement. The quantum nonzero-J specific unimolecular dissociation rates for HO2 are also calculated.

10.1063/1.1711811

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Citations (24)

Lanczos Subspace Time-Independent Wave Packet Calculations of S (¹D) + H₂ Reactive Scattering

The Journal of Physical Chemistry A (2002)

Hong Zhang Sean C. Smith

In this paper, we present the results of quantum dynamical simulations of the S (1D) + H2 insertion reaction on a newly developed potential energy surface (J. Chem. Phys. 2001, 114, 320). State-to-state reaction probabilities, product state distributions, and initial-state resolved cumulative reaction probabilities from a given incoming reactant channel are obtained from a time-independent wave packet analysis, performed within a single Lanczos subspace. Integral reaction cross sections are then estimated by J-shifting method and compared with the results from molecular beam experiment and QCT calculations.

Potential energy surface

10.1021/jp0139181

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Citations (17)

Iterative quantum computations of HO2 bound states and resonances for J = 4 and 5

Physical Chemistry Chemical Physics (2004)

Hong Zhang Sean C. Smith

Bound and resonance states of HO2 have been calculated by both the complex Lanczos homogeneous filter diagonalisation (LHFD) method and the real Chebyshev filter diagonalisation method for non-zero total angular momentum J = 4 and 5. For bound states, the agreement between the two methods is quite satisfactory; for resonances while the energies are in good agreement, the widths are only in general agreement. The relative performances of the two iterative FD methods have also been discussed in terms of efficiency as well as convergence behaviour for such a computationally challenging problem. A helicity quantum number Ω assignment (within the helicity conserving approximation) is performed and the results indicate that Coriolis coupling becomes more important as J increases and the helicity conserving approximation is not a good one for the HO2 resonance states.

Helicity

Quantum number

10.1039/b407283a

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Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals

Science in China Series B Chemistry (2000)

Jingping Zhang Hong Zhang Limin Wang Rongshun Wang Lixiang Wang

Xylylene

Multiplicity (mathematics)

10.1007/bf02969498

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Citations (12)

INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(1D)+HCl → OH+Cl (OCl+H) REACTION

Journal of Theoretical and Computational Chemistry (2009)

Huan Yang Keli Han Shinkoh Nanbu Gabriel G. Balint‐Kurti Hong Zhang

We present reaction probabilities, branching ratios and vibrational product quantum state distributions for the reaction O ( 1 D)+ HCl → OH+Cl (OCl+H) , Boltzmann averaged over initial rotational quantum states at a temperature of 300 K and also for the deuterium isotopic variant. The quantum scattering dynamics are performed using the potential energy surfaces for all three contributing electronic states. Comparisons are presented with results computed using only the ground electronic state potential energy surface, with results computed using only the j = 0 initial rotational state and also with results obtained using an equal weighting for the lowest 10 rotational states. Inclusion of the higher initial rotational states significantly changes the form of the reaction probability as a function of collision energy, reducing the threshold for reaction on the 1A" and 2A' excited electronic states. We found that the combined inclusion of higher initial rotational states and all three contributing electronic states is crucial for obtaining a branching ratio that is within the range and trend given by experiment from our J = 0 calculations. Isotopic effects range from tunnelling effects for the hydrogen variant and enhancement of reactivity for the production of OD on the excited electronic states.

Potential energy surface

Kinetic isotope effect

Rotational energy

10.1142/s0219633609005209

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Citations (3)

Calculation of product state distributions from resonance decay via Lanczos subspace filter diagonalization: Application to HO2

The Journal of Chemical Physics (2001)

Hong Zhang Sean C. Smith

Resonance phenomena associated with the unimolecular dissociation of HO2 have been investigated quantum-mechanically by the Lanczos homogeneous filter diagonalization (LHFD) method. The calculated resonance energies, rates (widths), and product state distributions are compared to results from an autocorrelation function-based filter diagonalization (ACFFD) method. For calculating resonance wave functions via ACFFD, an analytical expression for the expansion coefficients of the modified Chebyshev polynomials is introduced. Both dissociation rates and product state distributions of O2 show strong fluctuations, indicating the dissociation of HO2 is essentially irregular.

10.1063/1.1400785

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Citations (33)

Unimolecular rovibrational bound and resonance states for large angular momentum: J=20 calculations for HO2

The Journal of Chemical Physics (2005)

Hong Zhang Sean C. Smith

We explore the calculation of unimolecular bound states and resonances for deep-well species at large angular momentum using a Chebychev filter diagonalization scheme incorporating doubling of the autocorrelation function as presented recently by Neumaier and Mandelshtam [Phys. Rev. Lett. 86, 5031 (2001)]. The method has been employed to compute the challenging J=20 bound and resonance states for the HO2 system. The methodology has firstly been tested for J=2 in comparison with previous calculations, and then extended to J=20 using a parallel computing strategy. The quantum J-specific unimolecular dissociation rates for HO2-->H+O2 in the energy range from 2.114 to 2.596 eV have been reported for the first time, and comparisons with the results of Troe and co-workers [J. Chem. Phys. 113, 11019 (2000) Phys. Chem. Chem. Phys. 2, 631 (2000)] from statistical adiabatic channel method/classical trajectory calculations have been made. For most of the energies, the reported statistical adiabatic channel method/classical trajectory rate constants agree well with the average of the fluctuating quantum-mechanical rates. Near the dissociation threshold, quantum rates fluctuate more severely, but their average is still in agreement with the statistical adiabatic channel method/classical trajectory results.

10.1063/1.1949609

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Citations (13)

Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study

Journal of Theoretical and Computational Chemistry (2015)

Feng Guo Hong Zhang Chaoyang Zhang Xinlu Cheng Haiquan Hu

To understand the reaction mechanism involving hydrogen transfers through hydrogen-bond bridge, we carried out both Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) calculations of bulk nitromethane and Density Functional Theory (DFT) calculations of singlet ground state/triplet excited state molecular nitromethane using B3LYP functional. Firstly, we tuned the repulsive parameters of the SCC-DFTB method for nitromethane with dataset calculated from DFT at B3LYP/6-311g level. The molecular dynamics simulations are carried out with tuned parameters to get the dynamical properties of the bulk nitromethane, and the static calculations are intended to give energy profile of the reaction process. These calculations indicate the excitation of nitromethane molecule making the proton transfer reactions possible, and lowering the reaction barrier.

10.1142/s0219633615500133

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Citations (3)

Chebyshev real wave packet propagation: H+O2 (J=0) state-to-state reactive scattering calculations

The Journal of Chemical Physics (2002)

Hong Zhang Sean C. Smith

In this paper we explore the relative performance of two recently developed wave packet methodologies for reactive scattering, namely the real wave packet Chebyshev domain propagation of Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)] and the Lanczos subspace wave packet approach of Smith et al. [J. Chem. Phys. 116, 2354 (2002); Chem. Phys. Lett. 336, 149 (2001)]. In the former method, a modified Schrödinger equation is employed to propagate the real part of the wave packet via the well-known Chebyshev iteration. While the time-dependent wave packet from the modified Schrödinger equation is different from that obtained using the standard Schrödinger equation, time-to-energy Fourier transformation yields wave functions which differ only trivially by normalization. In the Lanczos subspace approach the linear system of equations defining the action of the Green operator may be solved via either time-dependent or time-independent methods, both of which are extremely efficient due to the simple tridiagonal structure of the Hamiltonian in the Lanczos representation. The two different wave packet methods are applied to three dimensional reactive scattering of H+O2 (total J=0). State-to-state reaction probabilities, product state distributions, as well as initial-state-resolved cumulative reaction probabilities are examined.

10.1063/1.1499123

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Citations (24)