Close coupling‐wave packet formalism for gas phase nonreactive atom–diatom collisions

1987 ◽  
Vol 86 (4) ◽  
pp. 2087-2094 ◽  
Author(s):  
D. J. Kouri ◽  
R. C. Mowrey
Keyword(s):  
Wave Packet ◽  
Gas Phase ◽  
Close Coupling

scholarly journals Diabatic approach to the close‐coupling wave packet method in reactive scattering

1996 ◽  
Vol 105 (19) ◽  
pp. 8639-8652 ◽  
Author(s):  
Stavros Caratzoulas ◽  
Bret Jackson
Keyword(s):  
Wave Packet ◽  
Reactive Scattering ◽  
Close Coupling

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

2005 ◽  
Vol 04 (03) ◽  
pp. 857-865 ◽  
Author(s):  
DONGSHENG WANG ◽  
MINGHUI YANG ◽  
KE-LI HAN ◽  
DONGHUI ZHANG
Keyword(s):  
Wave Packet ◽  
Energy Surface ◽  
Time Dependent ◽  
Propagation Time ◽  
Title Reaction ◽  
Close Coupling ◽  
Deep Well ◽  
Deep Wells ◽  
Quantum Wave ◽  
Quantum Reaction

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 Phys102:774 (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.

Wave packet study of gas phase atom–rigid rotor scattering

1988 ◽  
Vol 89 (5) ◽  
pp. 2958-2964 ◽  
Author(s):  
Yan Sun ◽  
Donald J. Kouri
Keyword(s):  
Wave Packet ◽  
Gas Phase ◽  
Rigid Rotor

scholarly journals Combustion Rate of Solid Carbon in the Axisymmetric Stagnation Flowfield Established over a Sphere and/or a Flat Plate

2013 ◽  
Vol 2013 ◽  
pp. 1-22 ◽  
Author(s):  
Atsushi Makino ◽  
Masahiro Hojo ◽  
Masahito Shintomi
Keyword(s):  
Gas Phase ◽  
Combustion Rate ◽  
High Energy ◽  
High Energy Density ◽  
Logarithmic Term ◽  
Close Coupling ◽  
Aerospace Applications ◽  
Quantitative Studies ◽  
Carbon Combustion ◽  
Experimental Comparisons

Carbon combustion in the forward stagnation flowfield has been examined through experimental comparisons, by conducting aerothermochemical analyses, with the surface C-O2and C-CO2reactions and the gas-phase CO-O2reaction taken into account. By virtue of the generalized species-enthalpy coupling functions, close coupling of those reactions has been elucidated. Explicit combustion-rate expressions by use of the transfer number in terms of the natural logarithmic term, just like that for droplet combustion, have further been obtained for the combustion response in the limiting situations. It has been confirmed that before the establishment of CO flame, the combustion rate can fairly be represented by the expression in the frozen mode, that after its establishment by the expression in the flame-attached or flame-detached modes, and that the critical condition derived by the asymptotics can fairly predict the surface temperature for its establishment. The formulation has further been extended to include the surface C-H2O and gas-phase H2-O2reactions additionally, so as to evaluate the combustion rate in humid airflow. Since those expressions are explicit and have fair accuracy, they are anticipated to make various contributions not only for qualitative/quantitative studies, but also for various aerospace applications, including propulsion with high-energy-density fuels.

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