The characteristics of O＋HD （v = 0, j = 0） reaction dynamics

The analytical potential energy function of HDO is constructed at first using the many-body expansion method.The reaction dynamics of O+HD(v = 0,j = 0) in five product channels are all studied by quasi-classical trajectory(QCT) method.The results show that the long-lived complex compound HDO is the dominant product at low collision energy.With increasing collision energy,O+HD → OH+D and O+HD → OD+H exchange reactions will occur with remarkable characteristics,such as near threshold energies,different reaction probabilities,and different reaction cross sections,implying the isotopic effect between H and D.With further increasing collision energy(e.g.,up to 502.08 kJ/mol),O+HD → O+H+D will occur and induce the complete dissociation into single O,H,and D atoms.     

Theoretical study of stereodynamics for the reaction O（3P）+D2（v= 0,j=0） → OD+D and isotope effect

Quasi-classical trajectory (QCT) calculations have been performed to study the product polarization behaviours in the reaction O(3P) + D2 (v = 0, j = 0) → OD + D. By running trajectories on the 3A and 3A potential energy surfaces (PESs), vector correlations such as the distributions of the polarization-dependent differential cross sections (PDDCSs), the angular distributions of P (θr) and P (φr) are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O(3P) + H2 (v = 0, j = 0) → H + H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces: the isotope mass effect has stronger influence on P (θr) and PDDCSs of the 3A PES while the opposite on P (φr) of the 3A potential energy surface.     

State-to-state quantum dynamics of the N(~4S)+H_2(X~1Σ~+) → NH(X~3Σ~-)+H(~2S) reaction and its reaction mechanism analysis

Quantum state-to-state dynamics of the N(4S) + H-2(X1+Σ) → NH(X3Σ) + H(2S) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al.(2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.     

Measurement of D(d,p) T Reaction Cross Sections in Sm Metal in Low Energy Region (10≤Ed≤20keV)

To study the screening effect of nuclear reactions in metallic environments, the thick target yields, the cross sections and the experimental S(E) factors of the D(d,p)T reaction have been measured on deuterons implanted in Sm metal at 133.2K for beam energies ranging from 10 to 20keV. The thick target yields of protons emitted in the D(d,p) T reaction are measured and compared with those data extrapolated from cross sections and stopping power data at higher energies. The screening potential in Sm metal at 133.2K is deduced tobe 520±56eV. As compared with the value achieved in the gas target, thecalculated screening potential values are much larger. This screening potential cannot be simply interpreted only by the electron screening. Energy dependences of the cross section σ(E) and the experimental S(E) factor for D(d,p)T reaction in Sm metal at 133.2K are obtained, respectively.     

Non-adiabatic quantum dynamical studies of Na(3p) + HD(v = 1, j5) = 0)→NaH/NaD + D/H reaction

Non-adiabatic dynamical calculations are carried out for the Na(3 p)+HD(ν = 1, j = 0)→NaH/NaD+D/H reaction on the diabatic potential energy surfaces of Wang et al.(Sci. Rep. 2018, 8, 17960) by using the time-dependent wave packet method. The state-to-state integral cross sections and differential cross sections of two reaction channels(NaH/NaD+D/H)are calculated for collision energy up to 0.4 eV. The cross section branching ratio indicates that the dominant reaction channel changes from NaD+H to NaH+D when the collision energy is larger than 0.227 eV. The products from two reaction channels both prefer to form in vibrationally cold but rotationally hot states, and they both tend to forward scattering.     

Mechanism analysis of reaction S~+(~2D)+H_2(X~1Σ_g~+) → SH~+(X~3Σ~-) + H(~2S) based on the quantum state-to-state dynamics

We present a state-to-state dynamical calculation on the reaction S~++ H_2→ SH~+ +H based on an accurate ~X2 A~″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc.,are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy–light–light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.     

Theoretical study of stereodynamics for the D'+ DS(v=0,j=0) → D'D + S abstraction reaction

Quasiclassical trajectory (QCT) calculations have been performed for the abstraction reaction, D'+ DS(v = 0, j = 0) → D'D + S on a new LZHH potential energy surface (PES) of the adiabatic 3 A electronic state [Lü et al. 2012 J. Chem. Phys. 136 094308]. The collision energy effect on the integral cross section and product polarization are studied over a wide collision energy range from 0.1 to 2.0 eV. The cross sections calculated by the QCT procedure are in good accordance with previous quantum wave packet results. The three angular distribution functions, P(θr), P(φr), and P(θr,φr), together with the four commonly used polarization-dependent differential cross sections ((2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21/dωt)) are obtained to gain insight into the chemical stereodynamics of the title reaction. Influences of the collision energy on the product polarization are exhibited and discussed.     

Product polarization and mechanism of Li + HF(v=0, j=0) → LiF(v', j') + H collision reaction

A state-to-state dynamics analysis for the Li+HF(v=0,j=0)→LiF(v',j')+H collision reaction has been performed through quasiclassical trajectory(QCT)calculations.It is found that the differential cross section(DCS)of the LiF products from the title reaction is preferentially backward scattering for v=0,yet forward scattering for v=1 and 2.For v=3,the DCS exhibits forward,backward,and sideways scatterings.The variation of the internuclear distances and angles along the propagation time reveals that more than 99.08%of reaction trajectories undergo the direct reaction mechanism.The values of the polarization parameters a{1}1and a{2}0demonstrate that the product rotational angular moment j' is not only aligned perpendicular to the reagent relative velocity vector,but also oriented along the negative y axis.These product polarization results agree well with the recent quantum mechanical studies.The mechanism of these results was proposed and discussed in detail.     

Translational,vibrational,rotational enhancements and alignments of reactions H + ClF(v = 0-5,j= 0,3,6,9) →HCl + F and HF + Cl,at E_(rel)= 0.5-20 kcal/mol

Quasi-classical trajectory calculations of the title reactions H + ClF(v = 0 5,j= 0,3,6,9) →HCl + F and HF + Cl,at E_(rel)= 0.5 20 kcal/mol–20 kcal/mol on ground potential energy surface DHTSN of 12A[M.P.Deskevich,M.Y.Hayes,K.Takahashi,R.T.Skodje and D.J.Nesbitt,J.Chem.Phys.124,224303(2006)] are performed.Potential energy surfaces derived from DHTSN for the title reactions are obtained,and compared with that of DHTSN for the reaction F + HCl → HF + Cl.Both potential energy surfaces have an early barrier pattern.Integral cross sections and alignments of product molecules HCl and HF dependent on the internal energy states v and j of reactant molecule ClF are obtained and compared.Translational,vibrational,and rotational energy specific translational enhancements of the reactant molecule ClF of the title reactions are found.Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained.Reasons of simultaneous translational and vibrational enhancements are clarified.     

Cross Sections of Barium Isotopes in Interaction of 60 MeV／u ^18O with Natural Uranium

The reactions induced by heavy ions lower than 10 MeV/u have been studied widely. Their reaction mechanism has been also understood in more detail. The contribution to the reaction cross sections in the low energy reactions comes mainly from complex nuclei and deep inelastic process. Early studies mainly focused on the nuclear collisions of low and high energies. In the recent years, great attention has been paid on the intermediate energy heavy ion collisions. Among them measurements of the cross sections and recoiling properties for the target fragmentation products have been applied widely to study the mechanism of the nuclear reactions induced by the intermediate energy heavy ions. But there are a few papers on raodioehemieal studies in the intermediate energy region up to now.     

Stereodynamics of the O（3P） with H2（D2） （ν=0,j=0） reaction

Quasi-classical trajectory theory is used to study the reaction of O(3 P) with H 2 (D 2) based on the ground 3 A″ potential energy surface (PES).The reaction cross section of the reaction O+H 2 →OH+H is in excellent agreement with the previous result.Vector correlations,product rotational alignment parameters P 2 (j · k) and several polarizeddependent differential cross sections are further calculated for the reaction.The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES,arising from various collision energies or mass factors.     

Quantum stereodynamics study for the reaction F + HD

This paper studies the quantum stereodynamics of the F + HD(υ = 0, j = 0) → HD + F/HF + D reaction at the collision energies of 0.52 and 0.87~kcal/mol. The quantum scattering calculations, based on Stark-Werner potential energy surfaces, show that the differential cross sections for the HF(υ' = 2) + D and DF(υ' = 3) + H channels are consistent with the recent theoretical results. Furthermore, the product rotational angular momentum orientation and alignment have been determined for some selected rovibrational states of the HF + D and DF + H channels.     

The reagent vibrational excitation effect on the stereodynamics of the reaction O(~1D)+HBr→OH+Br

Calculations on the dynamics of the reaction O( 1 D) + HBr → OH + Br are performed on the ab initio potential energy surfaces (PESs) of the ground state given by Peterson Peterson K A J. Chem. Phys. 113 4598 (2000)using the quasiclassical trajectory (QCT) method. The product distribution of the dihedral angle, P (φ r ), and that of the angle between and , P (θ r ), are presented in three dimensions. Moreover, we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections (PDDCS), PDDCS 00 and PDDCS 20 , in the center-of-mass frame. The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.     

Influence of breakup on elastic and α-production channels in the ~6Li+~(116)Sn reaction

The effects of breakup reactions on elastic and α-production channels for the ~6Li+~(116)Sn system have been investigated at energies below and near the Coulomb barrier. The angular distributions of α-particle production differential cross sections have been obtained at several projectile energies between 22 and 40 MeV. The measured breakup α-particle differential cross sections and elastic scattering angular distributions have been compared with the predictions of continuum-discretized coupled channels(CDCC) calculations. The influence of breakup coupling has also been investigated by extracting dynamic polarization potentials(DPP) from the CDCC calculations. From the predictions of CDCC calculations the relative importance of the nuclear, Coulomb, and total breakup contributions have also been investigated. The nuclear breakup couplings are observed to play an important role in comparison to the Coulomb breakup for the direct breakup mechanisms associated in the reaction of ~6Li projectile with ~(116)Sn target nuclei. The influence of strong nuclear breakup coupling exhibits suppression in the Coulomb-nuclear interference peak. The direct breakup cross sections from the CDCC calculations under-predict the measured α-particle differential cross sections at all energies. This suggests that the measured α particles may also have contributions from other possible breakup reaction channels.     

Quasi-classical trajectory investigation on the stereodynamics of Li ＋ DF（v=1-6,j=0）→LiF＋D reaction

In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P（θr） and P（φr） are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections（PDDCSs）, i.e., the PDDCS00 and PDDCS22＋are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.     

Stereodynamics of the reactions: F+H_2/HD/HT→FH+H/D/T

Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory(QCT) method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F + H2/HD/HT→FH + H/D/T, which proceed on the lowest-lying electronic states of the FH2 system based on the potential energy surface(PES) of the 12A' FH2 ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections(DCSs) and three angle distribution functions P(θr), P(φr), P(θr, φr) on the PES at the collision of 2.74 kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H2 turning into HD and HT. P(θr, φr), as the joint probability density function of both polar angles θr and φr, can reflect the properties of three-dimensional dynamic more intuitively.     

Dynamical Effects on Sub-barrier Fusion of ^40,48Ca＋^90,96Zr

We have measured the fusion cross sections for ^48Ca＋^90,96Zr around the Coulomb barrier and presented them along with the experimental data of ^40Ca＋^90,96Zr. The experimental results are compared with the improved quantum molecular dynamics model calculations. It is shown in comparison that the dynamical effects play an important role in the sub-barrier fusion reaction     

Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD

The semirigid vibrating rotor target (SVRT) model has been applied to the study of the reaction of D+CH_4→CH_3+HD using a time-dependent wave packet method. The energy dependence of the calculated reaction probability shows oscillatory structures similar to those observed in the abstraction reaction of H+H_2, H+CH_4 etc. We have also studied the influence of rotational and vibrational excitation of the reacting molecule (CH_4) on reaction probability. The excitation of the H－CH_3 stretching vibration gives significant enhancement of reaction probability, which rises significantly with the enhancement of rotational quantum number j. Finally, we have compared the cross section and the rate constant of the D+CH_4 system with that of the H+CH_4 system.     

The effect of collision energy on the stereodynamics of the reaction H(~2S)+NH(X~3∑~-,v = 0,j = 0)→ N(~4S)+H_2

The quasi-classical trajectory(QCT) is calculated to study the stereodynamics properties of the title reaction H(2S)+NH(X3∑-) →N(4S)+H2 on the ground state 4A' potential energy surface(PES) constructed by Zhai and Han [2011 J.Chem.Phys.135 104314].The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results.The effects of the collision energy on the k-k' distribution and the product polarization of H2 are studied in detail.It is found that the scattering direction of the product is strongly dependent on the collision energy.With the increase in the collision energy,the scattering directions of the products change from backward scattering to forward scattering.The distribution of P(θr) is strongly dependent on the collision energy below the lower collision energy(about 11.53 kcal/mol).In addition,the P(φr) distribution dramatically changes as the collision energy increases.The calculated QCT results indicate that the collision energy plays an important role in determining the stereodynamics of the title reaction.     

Isospin effect of the in-medium nucleon-nucleon cross section in excited nuclear reactions

Using relativistic mean field theory, the neutron and the proton density distribution of 56Ni nuclei could be obtained in the ground state and the excited state. Based on the framework of the quantum molecular dynamics model, the 56Ni nuclei have been simulated in ground state and in the neutron or proton excited state. We then used the three different states of 56Ni to collide with the 56Ni in the ground state. To discuss the evolution of the nuclear stopping in different reactions, two kinds of different excited nuclear reactions were studied at different reaction energies and at different impact parameters. Studies have shown that the nuclear stopping of an excited nuclear reaction is sensitive to the isospin-dependent in-medium nucleon-nucleon cross section, compared with the response value of the ground state nuclear reaction. So, it is better for the excited nuclei to extract the isospin dependence of nucleon-nucleon cross section information.