Coriolis coupling effects on the initial-state-resolved dynamics of the N(2D)+H2→NH+H reaction

被引:30
作者
Defazio, Paolo
Petrongolo, Carlo
机构
[1] Univ Siena, Dipartimento Chim, I-53100 Siena, Italy
[2] CNR, Ist Proc Chim Fis, I-56100 Pisa, Italy
关键词
D O I
10.1063/1.2798105
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present Coriolis coupling effects on the initial-state-resolved dynamics of the insertion reaction N((2)D)+H(2)(X (1)Sigma(+)(g))-> NH(X (3)Sigma(-) and a (1)Delta)+H((2)S), without and with nonadiabatic Renner-Teller (RT) interactions between the NH(2) X (2)B(1) and A (2)A(1) electronic states. We report coupled-channel (CC) Hamiltonian matrix elements, which take into account both Coriolis and RT couplings, use the real wave-packet and flux methods for calculating initial-state-resolved reaction probabilities, and contrast CC with centrifugal-sudden (CS) results. Without RT interactions, Coriolis effects are rather small up to J=40, and the CS approximation can be safely employed for calculating initial-state-resolved, integral cross sections. On the other hand, RT effects are associated with rather large Coriolis couplings, mainly near the linearity of NH(2), and the accuracy of the CS approximation thus breaks down at high collision energies, when the reaction starts on the excited A (2)A(1) surface. We also present the CC-RT distribution of the X (3)Sigma(-) and a (1)Delta electronic states of the NH products. (c) 2007 American Institute of Physics.
引用
收藏
页数:4
相关论文
共 50 条
[21]   Isotopic effects of the N(2D) + H2 → NH plus H reaction: a quantum time-dependent wave packet investigation [J].
Zheng, Xingrong ;
Zhu, Ziliang .
MOLECULAR PHYSICS, 2020, 118 (15)
[22]   A Theoretical Study on Nonadiabatic Trapping Models of the Reaction NH+H←→N+H2 [J].
Shu Xia YIN ;
Yan WANG ;
WenLin FENG(Department of Chemistry .
Chinese Chemical Letters, 1999, (03) :3-5
[23]   A theoretical study on nonadiabatic trapping models of the reaction NH+H⇆N+H2 [J].
Yin, SX ;
Wang, Y ;
Feng, WL .
CHINESE CHEMICAL LETTERS, 1999, 10 (03) :207-208
[24]   An adiabatic chemiluminescent reaction:: N(2D)+H2→NH(A3Π)+H, studied under beam conditions [J].
Kowalski, A ;
Pranszke, B ;
Werbowy, S ;
Ottinger, C .
CHEMICAL PHYSICS LETTERS, 2004, 389 (1-3) :218-224
[25]   Quantum dynamics study of the N(2D) + H2 reaction and the effects of the potential energy surface on the propagation time [J].
Hankel, M. ;
Yue, X-F. .
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 990 :23-29
[26]   Renner-Teller coupled-channel dynamics of the N(2D)+H2 reaction and the role of the NH2 A 2A1 electronic state [J].
Gamallo, Pablo ;
Defazio, Paolo ;
Gonzalez, Miguel ;
Petrongolo, Carlo .
JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (24)
[27]   Influence of Isotope Effects on the Stereodynamics of the N(4S)+H2 → NH+H Reactive System: a QCT Study [J].
Zhang Juan ;
Chu Tian-Shu ;
Dong Shun-Le ;
Yuan Shu-Ping ;
Fu Ai-Ping ;
Duan Yun-Bo .
CHINESE PHYSICS LETTERS, 2011, 28 (09)
[28]   Electronic nonadiabatic effects in the state-to-state dynamics of the H + H2 → H2 + H exchange reaction with a vibrationally excited reagent [J].
Sahoo, Jayakrushna ;
Mahapatra, S. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (41) :28309-28325
[30]   DYNAMICS OF REACTION OF N+ WITH H2 [J].
GISLASON, EA ;
MAHAN, BH ;
TSAO, CW ;
WERNER, AS .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (09) :3897-&