A quantum-rovibrational-state-selected study of the reaction in the collision energy range of 0.05–10.00 eV: translational, rotational, and vibrational energy effects

2017 ◽  
Vol 19 (15) ◽  
pp. 9778-9789 ◽  
Author(s):  
Yuntao Xu ◽  
Bo Xiong ◽  
Yih-Chung Chang ◽  
Yi Pan ◽  
Po Kam Lo ◽  
...  
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Cross Sections ◽  
Collision Energy ◽  
Vibrational Energy ◽  
The State ◽  
Quantum Calculations ◽  
Molecule Reaction ◽  
Rovibrational State

We report detailed integral cross sections and ab initio quantum calculations for the state-selected ion–molecule reaction .

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.

Isotopic and quantum-rovibrational-state effects for the ion–molecule reaction in the collision energy range of 0.03–10.00 eV

2017 ◽  
Vol 19 (13) ◽  
pp. 8694-8705 ◽  
Author(s):  
Yuntao Xu ◽  
Bo Xiong ◽  
Yih Chung Chang ◽  
C. Y. Ng
Keyword(s):  
Kinetic Energy ◽  
Energy Range ◽  
Vibrational State ◽  
Collision Energy ◽  
Chemical Reactivity ◽  
Molecule Reaction ◽  
Rovibrational State

The quantum-rotational- and vibrational-state effects on the chemical reactivity of H2O+ ion toward HD have been examined in detail in a wide kinetic energy range of 0.03–10.00 eV.

ROTATIONAL ALIGNMENT OF PRODUCT MOLECULES FROM THE REACTION Ca + HCl→CaCl + H

2011 ◽  
Vol 10 (01) ◽  
pp. 19-29 ◽  
Author(s):  
PING-YING TANG ◽  
DONG-LIN LI ◽  
MENG-MENG WU ◽  
BI-YU TANG
Keyword(s):  
Angular Distribution ◽  
Ab Initio ◽  
Collision Energy ◽  
Potential Surface ◽  
The State ◽  
Rotational Alignment ◽  
Angle Distribution ◽  
Rotational Excitation ◽  
Polar Plot ◽  
Trajectory Method

The product rotational polarization in the Ca + HCl→CaCl + H reaction at collision energy of 20 kcal/mol has been studied via the quasiclassical trajectory method on a new ab initio potential surface. The P(θ r ) distribution of angle between k and j′, and the dihedral angular distribution P(Φ r ) characterizing k - k′ - j′ correlation are discussed, the angle distribution P(θ r , Φ r ) of product rotational vectors in the form of polar plot in θ r and Φ r are shown. Furthermore, four PDDCSs (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt) and (2π/σ)(dσ21-/dωt) are also presented. The present calculations reveal that the product rotational alignment is very strong. Finally, the state distributions of the product CaCl are investigated. The results showed that the CaCl product was formed with high vibrational and rotational excitation.

scholarly journals Chemical Reaction Kinematics

1968 ◽  
Vol 23 (12) ◽  
pp. 2080-2083 ◽  
Author(s):  
D. Hyatt ◽  
K. Lacmann
Keyword(s):  
Energy Range ◽  
Cross Section ◽  
Mass Spectrometer ◽  
Cross Sections ◽  
Impulse Approximation ◽  
Reaction Cross ◽  
Molecule Reaction ◽  
Polarization Theory ◽  
Reaction Cross Sections

A Bendix time of flight mass spectrometer has been modified to enable the determination of some ion-molecule reaction cross sections in the energy range 1 — 100 eV.In the reactions studiedX+ + D2 → XD++Dwhere X may be Ar, N2 or CO, the results obtained agree with the predictions of the polarization theory in the range below 10 eV despite the fact that no intermediate complex is formed at these energies. Between about 10—50 eV where spectator stripping occurs the cross section follows an approximate E-l dependence. Above these energies the results are consistent with a transition to a region in which knock-on processes predominate and where an impulse approximation treatment would be valid.

Ab Initio Calculations of Infrared Absorption Cross Sections of CO2 Gas

2008 ◽  
Author(s):  
Zhi Liang ◽  
Hai-Lung Tsai
Keyword(s):  
Ab Initio ◽  
Cross Sections ◽  
Infrared Absorption ◽  
High Pressures ◽  
Vibrational Energy ◽  
Dipole Moments ◽  
Golden Rule ◽  
Absorption Cross ◽  
Transition Dipole ◽  
Co2 Gas

An ab initio model is used to determine the infrared absorption cross sections of CO2 gas as a function of laser wavelength. The intra-molecular potential energy and electric dipole moment of the CO2 molecule as a function of molecular nuclear configurations are obtained by solving the Kohn-Sham (KS) equation. The rotational constants at different vibrational levels, the vibrational energy eigen values and transition dipole moments are determined by solving the pure vibrational Schro¨dinger equation. Using the Fermi’s Golden Rule and all the calculated ab initio results, the absorption cross sections of CO2 gas at room temperature and one atmosphere pressure are obtained. The calculated results have a good agreement with experimental results. Based on the calculated ab initio results, the infrared absorption cross sections of CO2 gas at higher pressures are calculated. The absorption spectra at high pressures are found to be much smoother due to the overlaps between neighboring absorption line shapes.

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.

Processus non réactifs dans les collisions H2 + H(2s) aux énergies thermiques

1990 ◽  
Vol 68 (2) ◽  
pp. 206-213
Author(s):  
B. Stern
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cross Section ◽  
Cross Sections ◽  
Differential Rotation ◽  
Collision Energy ◽  
Close Coupling ◽  
Interference Phenomenon ◽  
The Cross ◽  
Energy Surfaces

Ab initio calculations of energy surfaces of the system [Formula: see text] corresponding to dissociation into H(2s) + H2 (X, 1Σg+) and H(2p0) + H2(X) are presented. For a thermal collision energy (0,064 eV), multistate close-coupling calculations are performed. In relation to experiments in progress, elastic and inelastic differential rotation cross sections are shown. For the quenching of H(2s) by H2:[Formula: see text]the cross section is obtained from an interference phenomenon between the elastic amplitudes associated to the two molecular states related to the entrance and exit channels, respectively. After criticizing the models used for the collision, which are valid only for small scattering angles, improvements are proposed in conclusion.[Journal translation]

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