Ab initio Energies and Product Branching Ratios
نویسندگان
چکیده
Intermediate and transition state energies have been calculated for the O + C3H6 (propene) reaction using the compound ab initio CBS-QB3 and G3 methods in combination with density functional theory. The lowest lying triplet and singlet potential energy surfaces of the O-C3H6 system were investigated. RRKM statistical theory was used to predict product branching
منابع مشابه
Ab initio energies and product branching ratios for the O+C3H6 reaction.
Intermediate and transition-state energies have been calculated for the O+C3H6 (propene) reaction using the compound ab initio CBS-QB3 and G3 methods in combination with density functional theory. The lowest-lying triplet and singlet potential energy surfaces of the O-C3H6 system were investigated. RRKM statistical theory was used to predict product branching fractions over the 300-3000 K tempe...
متن کاملThe reaction of tricarbon with acetylene: an ab initio/RRKM study of the potential energy surface and product branching ratios.
Ab initio calculations of the potential energy surface for the C3(1Sigmag+)+C2H2(1Sigmag+) reaction have been performed at the RCCSD(T)/cc-pVQZ//B3LYP/6-311G(d,p) + ZPE[B3LYP/6-311G(d,p)] level with extrapolation to the complete basis set limit for key intermediates and products. These calculations have been followed by statistical calculations of reaction rate constants and product branching r...
متن کاملInvestigation of Water Cluster ((H2O)n , n = 2-6) in Aspect of Structures, Energies and Thermodynamic Properties by Ab Initio methods
The intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. As a result of this (H2O)n systems have received a great significant of attention, both experimental and theoretical. All calculation of this study are carried out by Gaussian 98 soft ware. Geometry optimization for each cluster were be ...
متن کاملAn adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
The photodissociation of CH3SH in the first absorption band is studied via ab initio computation of the relevant potential energy surfaces and exact quantum scattering calculations. The effective valence shell Hamiltonian (H! ab initio many-body perturbation technique is used to calculate the global ground X A8 and 1 A9 surfaces as functions of the C–S and S–H internuclear distances. The finite...
متن کاملAn ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms
The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...
متن کامل