MODIFICATION OF THE GAUSSIAN-2 THEORETICAL MODEL : THE USE OF COUPLED-CLUSTER ENERGIES, DENSITY-FUNCTIONAL GEOMETRIES, AND FREQUENCIES

Keywords

Chemistry, Physics

References

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Cited by

• Experimental and theoretical investigations of rate coefficients of the reaction S(3P)+O2 in the temperature range 298-878 K.Isacco Gaiga — 2004
• Reaction mechanism and kinetics of the NCN+NO reaction: comparison of theory and experiment.井上義一 — 2005
• Overview of Molecular Modelling and Ab initio Molecular Orbital Methods Suitable for Use with Energetic MaterialsHelen E. Dorsett, Alex White — 2000
• A Computational Investigation of Hydrocarbon Cracking: Gas Phase and Heterogeneous Catalytic Reactions on ZeolitesXiaobo Zheng — 2006
• The potential energy surface of the (N2O⋅H2O)+ cluster cationJonathan E. Stevens, Max C. Holthausen, Keiji Morokuma — 1999
• A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. II. The dimethylacetylene molecule, H3CCCCH3(X1A1g)L. C. L. Huang, H. Y. Lee, Alexander M. Mebel — 2000
• A Chemist's Guide to Density Functional TheoryWolfram Koch, Max C. Holthausen — 2000
• Theoretical study on the mechanism of CH4+C2H2+ reaction: Mode-enhancement effectQiang Cui, Zhiwei Liu, Keiji Morokuma — 1998
• Dynamics of reactions O((1)D)+C(6)H(6) and C(6)D(6).Hui-Fen Chen, Chi-Wei Liang, Jim J. Lin — 2008
• Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2.Luis A. Poveda, Małgorzata Biczysko, A. J. C. Varandas — 2009
• Ab initio studies of alkyl radical reactions: Combination and disproportionation reactions of CH3 with C2H5, and the decomposition of chemically activated C3H8.Runliang Zhu, Zhenfeng Xu, M. C. Lin — 2004
• Isolation and characterization of charge-tagged phenylperoxyl radicals in the gas phase: direct evidence for products and pathways in low temperature benzene oxidation.Benjamin B. Kirk, David G. Harman, Hilkka I. Kenttämaa — 2012
• The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and applicationQiang Cui, Keiji Morokuma, Joel M. Bowman — 1999
• A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. I. The 1,3-butadiene molecule, H2CCHCHCH2(X1A′)Ina Hahndorf, H. Y. Lee, Alexander M. Mebel — 2000
• Ab initio/Rice-Ramsperger-Kassel-Marcus study of the singlet C4H4 potential energy surface and of the reactions of C2(X1 Sigmag+) with C4H4(X1A1g) and C(1D) with C3H4 (allene and methylacetylene).Alexander M. Mebel, V. V. KisIov, Ralf I. Kaiser — 2006
• Ab initio study on the mechanism of C2H2++NH3 reaction: Efficient charge transfer and proton transfer processes competing with stable complex formationQiang Cui, Keiji Morokuma — 1998
• Reactions of CF3CH2I+O(3P): competing mechanisms of HF elimination.Jonathan E. Stevens, Lauren W. Davis, Cynthia D. Mertes — 2007
• ASSOCIATION OF URACIL WITH Zn2+ AND THE HYDRATED Zn2+: A DFT INVESTIGATIONNana Wang, Ping Li, Yi Hu — 2007
• Computational study on the thermal decomposition and isomerization of the CH3OCF2O• radicalHari Ji Singh, Bhupesh Kumar Mishra, Pradeep Kumar Rao — 2012
• Formation of resonantly stabilised free radicals via the reactions of atomic carbon, dicarbon, and tricarbon with unsaturated hydrocarbons: theory and crossed molecular beams experimentsAlexander M. Mebel, Ralf I. Kaiser — 2015

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