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.
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页数:4
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