Novel potential energy surface-based quantum dynamics of ion-molecule reaction O+ + D2 → OD+ + D

被引：10

作者：

Wang, Xian-Long ^{[1
]}

Gao, Feng ^{[1
]}

Gao, Shou-Bao ^{[1
]}

Zhang, Lu-Lu ^{[1
]}

Song, Yu-Zhi ^{[1
]}

Meng, Qing-Tian ^{[1
]}

机构：

[1] Shandong Normal Univ, Sch Phys & Elect, Jinan 250358, Shandong, Peoples R China

来源：

CHINESE PHYSICS B | 2018年 / 27卷 / 04期

基金：

中国国家自然科学基金;

关键词：

quantum dynamics; Chebyshev wave packet propagation; O+ + D-2; REAL WAVE-PACKETS; CROSS-SECTIONS; ORDER DOMAIN; SCATTERING; PROBABILITIES; DEPENDENCE; SYSTEM;

D O I：

10.1088/1674-1056/27/4/043104

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

According to a novel electronic ground-state potential energy surface of H2O+ (X(4)A"), we calculate the reaction probabilities and the integral cross section for the titled reaction O+ + D-2 -> OD+ + D by the Chebyshev wave packet propagation method. The reaction probabilities in a collision-energy range of 0.0 eV-1.0 eV show an oscillatory structure for the O+ + D-2 reaction due to the existence of the potential well. Compared with the results of Martinez et al., the present integral cross section is large, which is in line with experimental data.

引用

页数：5

共 30 条

[1] Quantum wavepacket method for state-to-state reactive cross sections [J].

Althorpe, SC .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (04) :1601-1616

[2]

Balint-Kurti GG, 2004, ADV CHEM PHYS, V128, P249

[3] Accurate Time-Dependent Wave Packet Calculations for the O+ + H2 → OH+ + H Ion-Molecule Reaction [J].

Bulut, N. ;

Castillo, J. F. ;

Jambrina, P. G. ;

Klos, J. ;

Roncero, O. ;

Aoiz, F. J. ;

Banares, L. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (50) :11951-11962

[4] TRANSLATIONAL ENERGY-DEPENDENCE OF O+(S-4)+H-2(D2,HD) -]OH+(OD+)+H(D) FROM THERMAL ENERGIES TO 30 EV CM [J].

BURLEY, JD ;

ERVIN, KM ;

ARMENTROUT, PB .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1987, 80 :153-175

[5] Extraction of resonances via wave packet propagation in Chebyshev order domain: Collinear H+H-2 scattering [J].

Chen, RQ ;

Guo, H .

CHEMICAL PHYSICS LETTERS, 1996, 261 (06) :605-611

[6] Evolution of quantum system in order domain of Chebyshev operator [J].

Chen, RQ ;

Guo, H .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (09) :3569-3578

[7] Effect of Coriolis coupling in chemical reaction dynamics [J].

Chu, Tian-Shu ;

Han, Ke-Li .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (18) :2431-2441

[8]

Duley WW, 1986, INTERSTELLAR CHEM

[9] THERMAL-ENERGY ION-NEUTRAL REACTION RATES .7. SOME HYDROGEN-ATOM ABSTRACTION REACTIONS [J].

FEHSENFE.FC ;

SCHMELTE.AL ;

FERGUSON, EE .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (07) :2802-&

[10] Cross sections for vibrational inhibition at low collision energies for the reaction H + Li2 (X1Σg+) → Li + LiH (X1Σ+) [J].

Gao, Shoubao ;

Zhang, Jing ;

Song, Yuzhi ;

Meng, Qing-Tian .

EUROPEAN PHYSICAL JOURNAL D, 2015, 69 (04)

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