Accurate quantum mechanical calculation for the N+OH reaction

Chen, Mao Du; Tang, Bing; Han, Kai; Lou, Nan Quan; Zhang, John Z.H.

doi:10.1063/1.1560956

Cited by 27 publications

(17 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…6, one can note that the quantum cross sections show resonance structures, which are similar to those investigation in the reaction OϩH 2 , 26 OϩHCl, 48 and NϩOH. 49 It is clear that the dynamics of the present system is quite similar in many respects to other reactions with deep well on PES. Figure 6 indicates that the reaction cross section is relatively high.…”

Section: Resultsmentioning

confidence: 71%

See 1 more Smart Citation

Quantum scattering calculation of the O(1D)+HBr reaction

Tang

Chen

et al. 2004

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

Three-dimensional time-dependent quantum wave packet calculation for the O( 1 D)ϩHBr reaction has been carried out using an accurate ab initio global potential energy surface ͓K. A. Peterson, J. Chem. Phys. 113, 4598 ͑2000͔͒. The calculations show that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The energy dependence of the reaction cross section is computed, which manifests still resonance structures, and is a decreasing function of the translational energy. The thermal rate constants are also computed, which are nearly independent on the temperature. The calculation results are discussed and compared to similar reaction with deep well.

show abstract

Section: Resultsmentioning

confidence: 71%

“…Furthermore, the above temperate feature is also exhibited in similar reaction NϩOH. 49 So the temperature dependence of the experimental thermal rate constant is reliable.…”

Section: Resultsmentioning

confidence: 97%

Quantum scattering calculation of the O(1D)+HBr reaction

Tang

Chen

et al. 2004

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…2, we can see that there are some similar patterns in all J > 0: they are dominated by resonance structures and increase sharply from zero to large values within a very small energy range. This is the same as its antireaction; 24 there shows a shifting of the threshold energy to higher values with the increase of J because of the increase of the centrifugal potential barrier; and the most important pattern is the difference between the CS approximation and the CC method. As we can see, the results of the CC method are higher than those of the CS approximation and the difference between them become larger with an increase of angular momentum J.…”

Section: Reaction Probabilitiesmentioning

confidence: 82%

THE FAILURE OF CS APPROXIMATION IN QUANTUM REACTION SCATTERING WITH DOUBLE DEEP WELL: TIME-DEPENDENT CALCULATION FOR O + NH REACTION

Wang

Yang

Han

et al. 2005

J. Theor. Comput. Chem.

Self Cite

View full text Add to dashboard Cite

The present paper shows the failure of CS (centrifugal sudden or coupled states) approximation in the time-dependent (TD) quantum wave packet calculation for the exoergicity reaction O + NH on the 1A potential energy surface [Guadagnini, Schatz and Walch, J Chem Phys 102:774 (1995)] that has double deep wells. In order to show this, total reaction probabilities and rate constants for the title reaction are presented in this study with the CS approximation and the CC (close-coupling) method, respectively. The results show that by carrying out the wave packet propagation to several picoseconds with the CC method, we can resolve all the resonance features for the title reaction and the differences between the CS and the CC become larger as J becomes larger. When J becomes larger the agreement between the CS and the CC gets progressively worse. The failure of the CS approximation can be explained with the results of double deep wells, which cause long propagation time and make the coupling of K states important.

show abstract

“…Since then, many quasi-classical trajectory (QCT) and quantum mechanical (QM) calculations have been reported on these PESs. [39][40][41][42][43][44][45] Very recently, PESs for the repulsive quintets have been mapped out for studying lowtemperature N + OH collisions. 46 To provide a more accurate description of the reaction dynamics, we have recently reported new global PESs for the three lowest-lying electronic states of HNO/HON.…”

Section: Introductionmentioning

confidence: 99%

State-to-state quantum dynamics of the O(3P) + NH(X3Σ−) reaction on the three lowest-lying electronic states of HNO/HON

Xie

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

The adiabatic state-to-state dynamics of the reaction between O((3)P) and NH(X(3)Σ(-)) has been investigated on three lowest-lying electronic states, namely, the X(1)A('), A(1)A("), and a(3)A(") states, using the recently developed global potential energy surfaces based on high level ab initio data. The reaction rate has contributions from all three states, with the largest coming from the triplet state. The rotational and vibrational degrees of freedom of the prominent NO product are highly excited, although significant differences exist in the internal state distributions of the three adiabatic channels. The reaction proceeds with a complex-forming mechanism on all three electronic states, as evidenced by resonance structures in reaction probabilities and the near forward-backward symmetry in the differential cross section. However, significant non-reactive scattering and inverted vibrational state distributions suggest substantial non-statistical behaviors.

show abstract

Accurate quantum mechanical calculation for the N+OH reaction

Cited by 27 publications

References 56 publications

Quantum scattering calculation of the O(1D)+HBr reaction

Quantum scattering calculation of the O(1D)+HBr reaction

THE FAILURE OF CS APPROXIMATION IN QUANTUM REACTION SCATTERING WITH DOUBLE DEEP WELL: TIME-DEPENDENT CALCULATION FOR O + NH REACTION

State-to-state quantum dynamics of the O(3P) + NH(X3Σ−) reaction on the three lowest-lying electronic states of HNO/HON

Contact Info

Product

Resources

About