Ab initio study on the reaction 2NH(X3Σ−) → NH2(X2B1) + N(4S)
作者： Zhen-Feng Xu , De-Cai Fang , Xiao-Yuan Fu
DOI: 10.1016/S0009-2614(97)00748-3
关键词:
摘要: Abstract The geometries of the stationary points reaction 2 NH ( X 3 Σ − ) → B 1 + N 4 S have been optimized at UHF, UMP2, and UMP4(SDQ) levels with polarized double triple zeta basis sets. best calculation potential barrier for this is 6.4 kcal/mol, obtained UMP-SAC4 theory. intrinsic coordinate (IRC) vibrational frequencies along IRC were calculated UMP2/6-311G ∗∗ level, UMP2 energy profile was refined UQCISD(T) Theoretical rate constants by conventional variational transition state theories are in good agreement experimental values available temperature range.
harvard.edu
elsevier.com
sci-hub.se 参考文章(14)
M. Baer, Theory of chemical reaction dynamics CRC Press. ,(1985)
Susan C. Tucker, Donald G. Truhlar, Bruce C. Garrett, Alan D. Isaacson, Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces Journal of Chemical Physics. ,vol. 82, pp. 4102- 4119 ,(1985) , 10.1063/1.448851
Zhen-Feng Xu, De-Cai Fang, Xiao-Yuan Fu, Theoretical Studies on the Dynamic Properties of the Reaction NH2 + H .fwdarw. NH + H2 The Journal of Physical Chemistry. ,vol. 99, pp. 5889- 5893 ,(1995) , 10.1021/J100016A024
Mark S. Gordon, Donald G. Truhlar, Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights Journal of the American Chemical Society. ,vol. 108, pp. 5412- 5419 ,(1986) , 10.1021/JA00278A007
Donald G. Truhlar, Alan D. Isaacson, Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(nOH)+H2(nHH)→H2O+H The Journal of Chemical Physics. ,vol. 77, pp. 3516- 3522 ,(1982) , 10.1063/1.444297
Kim K. Baldridge, Mark S. Gordon, Rozeanne Steckler, Donald G. Truhlar, Ab initio reaction paths and direct dynamics calculations The Journal of Physical Chemistry. ,vol. 93, pp. 5107- 5119 ,(1989) , 10.1021/J100350A018
James A. Miller, Craig T. Bowman, Mechanism and modeling of nitrogen chemistry in combustion Progress in Energy and Combustion Science. ,vol. 15, pp. 287- 338 ,(1989) , 10.1016/0360-1285(89)90017-8
John A. Pople, Martin Head‐Gordon, Krishnan Raghavachari, Quadratic configuration interaction. A general technique for determining electron correlation energies The Journal of Chemical Physics. ,vol. 87, pp. 5968- 5975 ,(1987) , 10.1063/1.453520
Aron Kuppermann, Donald G. Truhlar, EXACT TUNNELING CALCULATIONS. Journal of the American Chemical Society. ,vol. 93, pp. 1840- 1851 ,(1971) , 10.1021/JA00737A002
Warren J. Hehre, AB INITIO Molecular Orbital Theory ,(1986)