Various mechanisms of the formation of naphthalene and its substituted derivatives have been investigated by ab initio G3(MP2,CC)∕B3LYP∕6-311G∗∗ calculations of potential energy surfaces for the reactions of one and two C(2)H additions to styrene combined with RRKM calculations of product branching ratios under single-collision conditions. The results show that for the C(2)H + styrene reaction,...

The mechanism for the C(3P) + C2H3 reaction has been studied via ab initio calculations to investigate possible formations of C3H2 and C3H isomers in an extraterrestrial environment, combustion processes, and CVD. The C(3P) + C2H3 reaction, which produces C3H3 radical intermediates on the ground-state potential energy surface (PES), is studied employing the B3LYP/6-311G(d,p) and RCCSD(T)/6-311+...

This study uses computational chemistry and statistical reaction rate theory to investigate the chemically activated reaction of diacetylene (butadiyne, C(4)H(2)) with the propargyl radical (C˙H(2)CCH) and the reaction of acetylene (C(2)H(2)) with the i-C(5)H(3) (CH(2)CCCC˙H) and n-C(5)H(3) (CHCC˙HCCH) radicals. A detailed G3SX-level C(7)H(5) energy surface demonstrates that the C(3)H(3) + C(4)...

The reaction of ground state carbon atoms, C~Pj), with dimethylacetylene, H3CCCCH3 , was studied at three collision energies between 21.2 and 36.9 kJmol employing the crossed molecular beam approach. Our experiments were combined with ab initio and RRKM calculations. It is found that the reaction is barrierless via a loose, early transition state located at the centrifugal barrier following ind...

Dimethyl ether is under consideration as an alternative diesel fuel. Its combustion chemistry is as yet ill-characterized. Here we use Born-Oppenheimer molecular dynamics (BOMD) based on DFT-B3LYP forces to investigate the short-time dynamics of selected features of the low-temperature dimethyl ether (DME) oxidation potential energy surface. Along the chain propagation pathway, we run BOMD simu...

High-level ab initio calculation of the C3H6 + OH potential energy surface was coupled with master equation methods to compute rate coefficients and product branching ratios for temperatures of 300–2500 K. Our model reproduces the available experimental results well. We find a surprisingly wide range of bimolecular product channels for this reaction, including vinyl alcohol, acetaldehyde, allyl...

Time-resolved studies of the title reactions have been carried out over the pressure range 1−100 Torr (in SF6 bath gas) and at temperatures in the range 293−600 K, using laser flash photolysis techniques to generate and monitor the silylenes, SiH2 and SiMe2. All three reactions showed evidence of pressure dependence, consistent with third-body assisted association reactions to form silirane pro...

s the hydrogen atom from the other, the products would be HC(O)OH and CO2. If the two HOCO radicals form an intermediate oxalic acid (HOC(O)C(O)OH) complex, the products could be H2O, CO and CO2, or two CO2 and H2. The dynamics will be carried out using a dual level ab initio method. The aim of this research is to determine the mechanism and product branching ratio as well as rate coefficients....