Coriolis coupling effects in quantum dynamics calculations of the reactions H + NT (a1Δ) and isotopic effect

被引：0

作者：

Hekim, Seda ^{[1
]}

机构：

[1] Firat Univ, Fac Sci, Dept Phys, TR-23169 Elazig, Turkey

来源：

EUROPEAN PHYSICAL JOURNAL PLUS | 2021年 / 136卷 / 05期

关键词：

POTENTIAL-ENERGY SURFACE; REAL WAVE-PACKETS; N(D-2)+H-2 REACTION; CROSS-SECTIONS; FLUX ANALYSIS; GROUND-STATE; H-2; PROBABILITIES; SCATTERING; ATOMS;

D O I：

10.1140/epjp/s12260-021-01530-9

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The time-dependent wave packet method was used to investigate the dynamics of the H + NT (a(1)Delta) reaction and its isotopic variants based on the modified NH2 ((A) over tilde (2) A(1)) potential energy surface. The reaction probabilities, cross section, and rate constants were obtained for depletion and exchange channel of H + NT reaction using the Coriolis coupling (CC) method. The comparison of CC and centrifugal sudden (CS) results shows that the CC effect plays a significant role in the title reaction. The isotopic effect has been pointed out by comparing it with previous NH + H and ND + H results.

引用

页数：12

共 57 条

[1] Experimental and theoretical investigation of the reaction NH(X3Σ-)+H(2S)→N(4S)+H2 (X1Σ+g) -: art. no. 114301 [J].

Adam, L ;

Hack, W ;

Zhu, H ;

Qu, ZW ;

Schinke, R .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (11)

[2] Exploring Renner-Teller induced quenching in the reaction H(2S) plus NH(a 1Δ):: A combined experimental and theoretical study [J].

Adam, L. ;

Hack, W. ;

McBane, G. C. ;

Zhu, H. ;

Qu, Z. -W. ;

Schinke, R. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (03)

[3] The effect of the Coriolis coupling on H plus ND reaction: A time dependent wave packet study [J].

Akpinar, Sinan ;

Hekim, Seda Surucu .

CHEMICAL PHYSICS LETTERS, 2013, 578 :21-27

[4] Quantum dynamics of NH(a1Δ)+H reactions on the NH2 A 2A1 surface [J].

Akpinar, Sinan ;

Defazio, Paolo ;

Gamallo, Pablo ;

Petrongolo, Carlo .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (17)

[5] Exploring the reaction dynamics of nitrogen atoms:: A combined crossed beam and theoretical study of N(2D)+D2→ND+D [J].

Alagia, M ;

Balucani, N ;

Cartechini, L ;

Casavecchia, P ;

Volpi, GG ;

Pederson, LA ;

Schatz, GC ;

Lendvay, G ;

Harding, LB ;

Hollebeek, T ;

Ho, TS ;

Rabitz, H .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (18) :8857-8860

[6] Experimental and theoretical differential cross sections for the N(2D)+H2 reaction [J].

Balucani, N ;

Casavecchia, P ;

Bañares, L ;

Aoiz, FJ ;

Gonzalez-Lezana, T ;

Honvault, P ;

Launay, JM .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (02) :817-829

[7] Dynamics of the N(2D)+D2 reaction from crossed-beam and quasiclassical trajectory studies [J].

Balucani, N ;

Alagia, M ;

Cartechini, L ;

Casavecchia, P ;

Volpi, GG ;

Pederson, LA ;

Schatz, GC .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (11) :2414-2422

[8] Influence of rotation and isotope effects on the dynamics of the N(2D)+H2 reactive system and of its deuterated variants -: art. no. 224301 [J].

Bañares, L ;

Aoiz, FJ ;

González-Lezana, T ;

Herrero, VJ ;

Tanarro, I .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (22)

[9] Wave packet and quasiclassical trajectory calculations for the N(2D)+H2 reaction and its isotopic variants [J].

Castillo, J. F. ;

Bulut, N. ;

Banares, L. ;

Gogtas, F. .

CHEMICAL PHYSICS, 2007, 332 (01) :119-131

[10] A quantum wave packet dynamics study of the N(2D)+H2 reaction [J].

Chu, TS ;

Han, KL ;

Varandas, AJC .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (04) :1666-1671

← 1 2 3 4 5 6 →