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Journal of Shipping and Ocean Engineering 2017年第6期7卷 250-261页

作者： Vladimir Aleksandrovich Volkov Denis Mikhailovich Demchev Nikolay Evgenievich Ivanov Nansen International Environmental and Remote Sensing Center (NIERSC) Applied Meteorological and OceanographicResearch Group St. Petersburg 199034 Russia Arctic and Antarctic Research Institute (AARI) Center for Ice and Hydrometeorogical Information St. Petersburg 199397 Russia

The article considers results of validation of a sea ice modeling data using a novel methodology on the vector algebra theoretical bases. The vectorial-algebraic approach developed and was in use in Russia for an analysis of time series of vector values--wind, currents ice drift etc. The vectorial-algebraic approach allows significantly compressing the initial information and most adequately describes the vector time series of full-scale and model data restricted by a set of statistical characteristics in the invariant form. For an express analysis of correlation of the modeling data and in situ （or satellite derived） data a system of simplified correlation invariant indicators was used. This methodology was applied for validation of vector values fields at the first time. The method gives an opportunity to describe a field of a vector correlation and detect an areas with different levels of correlation between model and in situ （or other reference） vector data. The work was carried out in the frame of the My Ocean Project （FP7）.

关键词： Sea ice vector correlation model validation ice drift.

vector correlations and Product Rotational Alignments of Reactions Ca+RBr→CaBr+R(R=CH_(3),C_(2) H_(5) and n-C_(3) H_(7))

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Chinese Journal of Chemical Physics 2006年第2期19卷 117-122页

作者：马建军丛书林张志红王艳秋大连理工大学物理系大连116024

The quasiclassical trajectory method is used to study the vector correlations of the reactions Ca＋RBr （R=CH3, C2H5 and n-C3H7Br） and the rotational alignment of product CaBr. The product rotational alignment parameters at different collision energies and the vector correlations between the reagent and product are numerically calculated. The vector correlations are described by using the angle distribution functions P（θr）, P（φr）, P（θr, φr） and the polarization-dependent differential cross sections （PDDCSs）. The peak values of P（θr） of the product CaBr from Ca＋CH3Br are larger than those from Ca＋C2H5Br and Ca＋n-C3H7Br. The peak of P（θr） at φr= 3π/2 is apparently stronger than that at φr= x/2 for the three reactions Ca＋RBr. The calculation results show that the rotational angular momentum of the product CaBr is not only aligned, but also oriented along the direction which is perpendicular to the scattering *** product CaBr molecules are strongly scattered forward. The orientation and alignment of the product angular momentum will affect the scattering direction of the product molecules to varying degrees.

关键词： Quasiclassical trajectory vector correlation Orientation and alignment

Influence of rotational excitation and collision energy on the stereo dynamics of the reaction:N(~4S)+H_2 (v=0,j=0,2,5,10)→NH(X^3Σ^-)+H

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Chinese Physics B 2011年第12期20卷 217-226页

作者：于永江徐强徐秀玮 School of Physics Ludong University

The N＋H2 reaction has attracted a great deal of attention from both the experimental and the theoretical community, and most of the attention has been paid to the first excited state N （2 D） atoms in collisions with hydrogen molecules and the scalar properties of the reaction. In this paper, we study the stereo dynamical properties and calculate the reaction cross sections of the N（4S）＋ H2 （v=0, j=0, 2, 5, 10） → NH（X3∑-）＋ H using the quasi-classical trajectory （QCT） method on an accurate NH2 potential energy surface （PES） reported by Poveda and Varandas [Poveda L A and Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 28671, in a collision energy range of 25 ***-1 -140 ***-1. Results indicate that the reactant rotational excitation and initial collision energy both have a considerable influence on the distributions of the k-j＇ correlation, the k-k＇-j＇ correlation and k-k＇ correlation. The differential cross section is found to be sensitive to collision energy.

关键词： quasi-classical trajectory method vector correlation differential cross section

Stereodynamics study of reactions N(~2D)+HD→NH+D and ND+H

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Chinese Physics B 2010年第4期19卷 225-230页

作者：岳现房程杰李宏张永强 Emilia L.Wu Department of Physics and Information Engineering Jining University Department of Chemical Engineering and Materials Science 421 Washington Avenue SEMinneapolisMinnesota 55455USA

The product polarizations of the title reactions are investigated by employing the quasi-classical trajectory(QCT) *** four generalized polarization-dependent differential cross-sections(PDDCSs)(2π/σ)(dσ 00 /dωt),(2π/σ)(dσ 20 /dωt),(2π/σ)(dσ 22+ /dωt),and(2π/σ)(dσ21-/dωt) are calculated in the centre-of-mass *** distribution of the angle between k and j ’,P(θr),the distribution of the dihedral angle denoting k-k’-j’ correlation,P(φr),as well as the angular distribution of product rotational vectors in the form of polar plots P(θr,φr) are *** isotope effect is also revealed and primarily attributed to the difference in mass factor between the two title reactions.

关键词： stereodynamics quasi-classical trajectory method vector correlation polarizationdependent differential cross-section isotope effect

Stereodynamics of the reactions Ne+H_2^+/Ne+D_2^+/Ne+T_2

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Chinese Physics B 2012年第4期21卷 193-198页

作者：肖静杨传路王美山 School of Physics Ludong UniversityYantai 264025China

The vector correlations between products and reagents for the reactions Ne＋H2＋, Ne＋D2＋, and Ne＋T2＋ are calculated by means of the quasi-classical trajectory method on a new potential energy surface constructed by Lfi et al, [J. Chem. Phys. 2010 132, 014303]. The polarization-dependent differential cross-sections （27π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dwt）, （27π/σ）（dσ22＋/dwt）, and （2π/σ）（dσ21-/dwt）, and the distributions of P（θr）, P（φ）, and P（θr, Cr） are calculated. The isotopic effect, which is associated with the difference in mass factor among the three reactions, is revealed.

关键词： stereodynamics quasi-classical trajectory isotopic effect vector correlation

A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS

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Chinese Physics B 2013年第6期22卷 608-614页

作者：徐国亮刘培刘彦磊刘玉芳袁伟张现周 College of Physics & Electronic Engineering Henan Normal University

The quasi-classical trajectory （QCT） method is employed to calculate the stereodynamics of the abstraction reactions H/D ＋ HS/DS based on an accurate potential energy surface [Lti S J, Zhang P Y, Han K L and He G Z 2012 J. Chem. Phys. 136 094308]. The reaction cross sections of the title reaction are computed, and the vector correlations for different collision energies and different initial vibrational states are presented. The influences of the collision energy and reagent vibration on the product polarization are studied, and the product polarizations of the title reactions are found to be distinctly different, which arises from the different mass factors, collision energies, and reagent vibrational states.

关键词： quasi-classical trajectory stereodynamics reaction cross section vector correlation

Quasi-classical trajectory approach to the O(~1D)+HBr→OH+Br reaction stereo-dynamics on X^1A'potential energy surface

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Chinese Physics B 2011年第12期20卷 210-216页

作者：李红郑斌尹吉庆孟庆田 College of Physics and Electronics Shandong Normal University

The vector properties of reaction O（1D）＋HBr→OH＋Br on the potential energy surface （PES） of X1A＇ ground singlet state are studied by using the quasi-classical trajectory （QCT） theory. The polarization-dependent differential cross sections （PDDCSs）, the average rotational alignment factor （P 2 （j＇- k）〉, as well as the distributions reflecting vector correlations are also computed. The analysis of the results shows that the alignment and the orientation distribution of the rotation angular momentum vector of product molecule OH is influenced by both the effect of heavy-light heavy （HLH） type mass combination and the deep well of PES.

关键词： product polarization O+HBr reaction quasi-classical trajectory vector correlation

Molecular Frame Photoemission： Probe of the Photoionization Dynamics for Molecules in the Gas Phase

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Chinese Journal of Chemical Physics 2009年第2期22卷 178-186页

作者： D. Dowek Y. J. Picard P. Billaud C. Elkharrat J. C. Houver Université Paris-Sud 11 UMR 8625 Laboratoire des Collisions Atomiques et Moléculaires Bat. 351 Université Paris-Sud 91405 Orsay France CNRS UMR 8625 Laboratoire des Collisions Atomiques et Moléculaires Bat. 351 Université Paris-5ud 91405 Orsay France

Molecular frame photoemission is a very sensitive probe of the photoionization （PI） dynamics of molecules. This paper reports a comparative study of non-resonant and resonant photoionization of D2 induced by VUV circularly polarized synchrotron radiation at SOLEIL at the level of the molecular frame photoelectron angular distributions （MFPADs）. We use the vector correlation method which combines imaging and time-of-flight resolved electron-ion coincidence techniques, and a generalized formalism for the expression of the Ⅰ（χ, θe, Фe） MFPADs, where χ is the orientation of the molecular axis with respect to the light quantization axis and （θe, Фe） the electron emission direction in the molecular frame. Selected MFPADs for a molecule aligned parallel or perpendicular to linearly polarized light, or perpendicular to the propagation axis of circularly polarized light, are presented for dissociative photoionization （DPI） of D2 at two photon excitation energies, hv=19 eV, where direct PI is the only channel opened, and hv=32.5 eV, i.e. in the region involving resonant excitation of Q1 and Q2 doubly excited state series. We discuss in particular the properties of the circular dichroism characterizing photoemission in the molecular frame for direct and resonant PI. In the latter case, a remarkable behavior is observed which may be attributed to the interference occurring between undistinguishable autoionization decay channels.

关键词： Dissociative photoionization Molecular frame photoemission Circular dichroism in photoemission Autoionization dynamics Synchrotron radiation vector correlation

The effect of the rotational excitation of NO on the stereodynamics for the reaction C(~3P)+NO(X^2Π)→CN(X^2Σ^+)+O(~3P)

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Chinese Physics B 2013年第6期22卷 338-343页

作者：马建军邹勇刘厚通 Department of Applied Physics Anhui University of Technology

The stereodynamic properties of the reaction C （^3P）＋ NO （X2^П） →CN （X^2∑^＋）＋ O （^3P） in different rotational states of reactant NO are studied theoretically by using the quasiclassical trajectory method on ^2A″ and ^2A′ potential energy surfaces （PESs） at a collision energy of 0.06 eV. The vector properties in different rotational states on the two surfaces are discussed in detail. The results indicate that the rotational excitation of NO has considerable influence on the stereodynamic property of the reaction occurring on the two surfaces. At the same time, the calculated polarization-dependent differential cross sections （PDDCSs） in different initial rotational states manifest that products are strongly polarized at three scattering angles.

关键词： quasiclassical trajectory vector correlation rotational excitation

Effects of a reagent’s rotational and vibrational excitations on reaction O(~3P) + H_2 (ν=0,3,j = 0,3,5,7,9,12,15) → OH+H

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Chinese Physics B 2012年第9期21卷 187-195页

作者：许增慧宗福建韩博然董少华刘建强计峰 School of Physics Shandong University

To investigate the effect of a reagent＇s rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory （QCT） method on the 3A~ and 3Aq potentiM energy surfaces （PESs）. The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections （PDDCSs）, the angular distributions of product＇ rotational momentum are discussed at one fixed collision energy. Effects of reagents＇ rotational excitation on the reaction do exist regularly.

关键词： chemical stereo-dynamics quasi-classical trajectory calculation vector correlation ro- tational and vibrational excitations