Abstraction and exchange mechanisms for the D2+NH3+ reaction at hyperthermal collision energies
作者： Maurı́cio Coutinho-Neto , Erik Deumens , Yngve Öhrn
DOI: 10.1063/1.1434991
关键词:
摘要: Minimal Electron Nuclear Dynamics theory is applied to D2+NH3+ reaction at collision energies from 6 16 eV in the center-of-mass frame. This method for direct nonadiabatic dynamics describes electrons with a family of complex determinantal wave functions terms nonorthogonal spin orbitals and treats nuclei as classical particles. There are no geometrical constraints imposed on this six-atom system. Emphasis put details abstraction exchange mechanisms ground-state reactants. Comparisons made recent molecular-beam experiments.
harvard.edu
scitation.org
aip.org
sci-hub.se 参考文章(28)
F. Aguillon, M. Sizun, Reduced dimensionality wave packet study of the NH3++H2, D2 reaction Journal of Chemical Physics. ,vol. 112, pp. 10179- 10191 ,(2000) , 10.1063/1.481659
John C Poutsma, Michael A Everest, Jonathan E Flad, Glenn C Jones, Richard N Zare, State-selected studies of the reaction of NH3+ (ν1, ν2) with D2 Chemical Physics Letters. ,vol. 305, pp. 343- 347 ,(1999) , 10.1016/S0009-2614(99)00414-5
Jorge Morales, Agustin Diz, E. Deumens, Yngve Öhrn, Electron nuclear dynamics of H++H2 collisions at Elab=30 eV Journal of Chemical Physics. ,vol. 103, pp. 9968- 9980 ,(1995) , 10.1063/1.469886
Eric Herbst, D. J. DeFrees, D. Talbi, F. Pauzat, W. Koch, A. D. McLean, Calculations on the rate of the ion–molecule reaction between NH+3 and H2 The Journal of Chemical Physics. ,vol. 94, pp. 7842- 7849 ,(1991) , 10.1063/1.460119
Anatol Blass, Erik Deumens, Yngve Öhrn, Rovibrational analysis of molecular collisions using coherent states Journal of Chemical Physics. ,vol. 115, pp. 8366- 8372 ,(2001) , 10.1063/1.1412255
Paul R. Kemper, Michael T. Bowers, Internal energy effects in ion-molecule reactions: ammonia(1+) + molecular deuterium The Journal of Physical Chemistry. ,vol. 90, pp. 477- 481 ,(1986) , 10.1021/J100275A025
D.J. Thouless, Stability conditions and nuclear rotations in the Hartree-Fock theory Nuclear Physics. ,vol. 21, pp. 225- 232 ,(1960) , 10.1016/0029-5582(60)90048-1
Richard J.S. Morrison, William E. Conaway, Richard N. Zare, Effect of internal and translational energy on the NH3+(ν) + D2 ion-molecule reaction Chemical Physics Letters. ,vol. 113, pp. 435- 440 ,(1985) , 10.1016/0009-2614(85)80076-2
F. C. Fehsenfeld, W. Lindinger, A. L. Schmeltekopf, D. L. Albritton, E. E. Ferguson, Energy dependence of the reaction NH3+ + H2 → NH4+ + H The Journal of Chemical Physics. ,vol. 62, pp. 2001- 2003 ,(1975) , 10.1063/1.430655
J. K. Kim, ICR studies of some hydrogen atom abstraction reactions: X+ + H2 → XH+ + H Journal of Chemical Physics. ,vol. 62, pp. 45- 52 ,(1975) , 10.1063/1.430236