Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04–10.00 eV

2016 ◽  
Vol 18 (32) ◽  
pp. 22509-22515 ◽  
Author(s):  
Hongwei Song ◽  
Anyang Li ◽  
Hua Guo ◽  
Yuntao Xu ◽  
Bo Xiong ◽  
...  
Keyword(s):  
Energy Range ◽  
Quantum State ◽  
Cross Sections ◽  
Collision Energy ◽  
Theoretical Study ◽  
Ion Molecule Reactions

A combined experimental–theoretical study of the rovibrationally state-selected ion–molecule reactions H2O+(X2B1; v1+v2+v3+; NKa+Kc++) + H2 (D2) → H3O+ (H2DO+) + H (D), where (v1+v2+v3+) = (000), (020), and (100) and NKa+Kc++ = 000, 111, and 211.

A quantum-rovibrational-state-selected study of the proton-transfer reaction H2+(X2Σ+g: v+ = 1–3; N+ = 0–3) + Ne → NeH+ + H using the pulsed field ionization-photoion method: observation of the rotational effect near the reaction threshold

2017 ◽  
Vol 19 (28) ◽  
pp. 18619-18627 ◽  
Author(s):  
Bo Xiong ◽  
Yih-Chung Chang ◽  
Cheuk-Yiu Ng
Keyword(s):  
Energy Range ◽  
Cross Sections ◽  
Collision Energy ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Quantum Dynamic ◽  
Field Ionization ◽  
Reaction Threshold ◽  
Pulsed Field Ionization ◽  
Rovibrational State

The integral cross sections for the H2+(v+ = 1–3; N+ = 0–3) + Ne → NeH+ + H reaction have been measured in the collision energy range of 0.05–2.00 eV for comparison of recent quantum dynamic predictions.

THEORETICAL STUDY OF STEREODYNAMICS AND ISOTOPIC EFFECTS FOR THE REACTION C(3P) + OD(X2Π) → CO(X1Σ+) + D(2S)

2011 ◽  
Vol 10 (04) ◽  
pp. 447-469 ◽  
Author(s):  
RUNZE LIU ◽  
YIJUE DING ◽  
CHENGYUAN WEN ◽  
JINFENG LI ◽  
MINGWANG ZHONG ◽  
...  
Keyword(s):  
Angular Distribution ◽  
Cross Sections ◽  
Collision Energy ◽  
Theoretical Study ◽  
Zero Point ◽  
Point Energy ◽  
Mass Factor ◽  
Generalized Differential ◽  
Paper Product ◽  
Isotopic Effects

Theoretical study on stereodynamics for the title reaction as well as its isotopic effects has been studied via QCT calculations on the ground X2A′ state of ab initio potential energy surface according to the study by Zanchet et al. Four polarization-dependent generalized differential cross-sections PDDCSs ((2π/σ) (dσ00/dωt), (2π/σ)(dσ20/dωt)), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21-/dωt), and the distributions of P(θr) and P(φr) that denotes the correlations of k-j′ and k-k′-j′ are presented in this work. Product angular distribution and rotational polarization have been analyzed at different collision energies and compared with C+OH reaction. Product angular distribution shows strong forward scattering at low collision energy and becomes more symmetric with forward and backward scattering with the increasing collision energy. The alignment and orientation of product angular momentum presents a different behavior with collision energy, the former one increases monotonically with collision energy, whereas the latter one shows first decreasing and then increasing behavior, which have been analyzed in the present paper. Product rotational polarization for C+OD is weaker than that for C+OH , which is mainly due to the mass factor and zero point energy of C+OD .

Stereodynamics of the reaction He+H2+ → HeH+ + H: a theoretical study

Open Physics ◽  
2011 ◽  
Vol 9 (5) ◽  
Author(s):  
Tianyun Chen ◽  
Ningjiu Zhao ◽  
Weiping Zhang ◽  
Xinqiang Wang
Keyword(s):  
Quantum Number ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Chem Phys ◽  
Vibrational Quantum Number ◽  
Title Reaction ◽  
Highly Sensitive ◽  
Trajectory Method

AbstractQuasiclassical trajectory method for the title reaction He +H2+ → HeH+ + H was carried out on the potential energy surface which was revised by Aquilanti et al. [Chem. Phys. Lett. 469, 26 (2009)]. The initial vibrational quantum number of reactant was set as v=1, v=2 and v=3. Stereodynamics information of the reaction was obtained, such as the distributions of product angular momentum P(θ r), P(ϕ r),p(ϕ r, θ r) and the two commonly used polarization-dependent differential cross sections (PDDCSs) (2π/σ)(dσ 00/dω t) and (2π/σ)(dσ 20/dω t), to get the alignment and orientation of product molecules. The results show that the influence of both the collision energy and vibrational quantum number (v) to the reaction are highly sensitive.

Quantum-state-selected integral cross sections for the charge transfer collision of O2+(a4Πu5/2,3/2,1/2,−1/2: v+= 1–2; J+) [O2+(X2Πg3/2,1/2: v+= 22–23; J+)] + Ar at center-of-mass collision energies of 0.05–10.00 eV

2017 ◽  
Vol 19 (43) ◽  
pp. 29057-29067 ◽  
Author(s):  
Bo Xiong ◽  
Yih-Chung Chang ◽  
Cheuk-Yiu Ng
Keyword(s):  
Charge Transfer ◽  
Quantum State ◽  
Cross Sections ◽  
Center Of Mass ◽  
Spin Orbit ◽  
Ion Molecule Reactions

Study of spin–orbit and rovibronically selected ion-molecule reactions between O2+(a4Πu,ν+= 1–2; X2Πg,ν+= 22–23) and Ar.

Theoretical study of the stereo-dynamics of the H + HeH+(v = 0, j = 0) → H2+ + He reaction

2010 ◽  
Vol 88 (12) ◽  
pp. 899-904 ◽  
Author(s):  
Juanjuan Lv ◽  
Xinguo Liu ◽  
Jingjuan Liang ◽  
Haizhu Sun
Keyword(s):  
Reaction Mechanism ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Classical Trajectory ◽  
Direct Reaction ◽  
Generalized Polarization ◽  
Product Molecule ◽  
Out Of Plane

Theoretical study of the stereo-dynamics of the reaction, H + HeH+ (v = 0,  j = 0) → H 2+  + He, have been performed with quasi-classical trajectory (QCT) method at different collision energies on a new ab initio potential energy surface. The distributions of P(θr), P(ϕr) and four generalized polarization-dependent differential cross-sections have been calculated. The results indicate that both the orientation and alignment of the rotational angular momentum are impacted by collision energies. With the collision energy increases, the rotation of the product molecule has a preference of changing from the “in-plane” reaction mechanism to the “out-of-plane” mechanism. Although the reaction is mainly dominated by the direct reaction mechanism, the indirect mechanism plays a role while the collision energy is very low.

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