Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Xu-Ri"'
Publikováno v:
The European Physical Journal D. 71
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for the ground states of C2H system, which are of importance for the smallest carbon cluster, dicarbon (C2) and dynamical study of the H–CC dissociation
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Dec2007, Vol. 118 Issue 5/6, p915-922. 8p. 2 Diagrams, 2 Charts.
Publikováno v:
Journal of Chemical Physics; 7/28/2006, Vol. 125 Issue 4, p044311, 5p, 1 Diagram, 2 Charts
Publikováno v:
Journal of chemical theory and computation. 2(6)
The possible reaction mechanism of atomic radical F with propene is investigated theoretically by a detailed potential energy surface (PES) calculation at the UMP2/6-311++G(d,p) and CCSD(T)/cc-pVTZ (single-point) levels using ab initio quantum chemis
Publikováno v:
The Journal of Physical Chemistry A. 105:8206-8215
B3LYP/6-311G(d,p), MP2/6-311G(d,p) and CCSD(T)/6-311+G(2d,2p) (single-point) methods are employed to investigate the doublet potential-energy surface of the C2H+H2O radical reaction. It is shown that the quasi-direct hydrogen abstraction leading to p
Publikováno v:
European Physical Journal D (EPJ D); Oct2017, Vol. 71 Issue 10, p1-7, 7p, 5 Diagrams, 1 Graph
Publikováno v:
International Journal of Quantum Chemistry; Mar2012, Vol. 112 Issue 6, p1654-1666, 13p, 3 Diagrams, 3 Charts, 2 Graphs
Publikováno v:
Journal of Chemical Physics; 8/1/2000, Vol. 113 Issue 5
Autor:
Li, Yan1, Liu, Hui-ling1, Huang, Xu-ri snow2007liyan@163.com, Wang, De-quan1, Sun, Chia-chung1
Publikováno v:
Journal of Molecular Structure: THEOCHEM. Aug2009, Vol. 908 Issue 1-3, p61-68. 8p.
Publikováno v:
Journal of Molecular Structure: THEOCHEM. Jun2009, Vol. 904 Issue 1-3, p7-13. 7p.