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Understanding the kinetics and dynamics of radiation-induced reaction pathways in carbon monoxide ice at 10 K
Carbon monoxide is the second most abundant molecule on icy grains in the interstellar medium. It also exists on Pluto, Triton, comets, and possibly in other icy bodies of the outer solar system like
Formation of benzene in the interstellar medium
It is demonstrated in crossed molecular beam experiments combined with electronic structure and statistical calculations that benzene (C6H6) can be synthesized via the barrierless, exoergic reaction of the ethynyl radical and 1,3-butadiene, under single collision conditions.
Low temperature formation of naphthalene and its role in the synthesis of PAHs (Polycyclic Aromatic Hydrocarbons) in the interstellar medium
It is shown that naphthalene can be formed in the gas phase via a barrierless and exoergic reaction between the phenyl radical (C6H5) and vinylacetylene (CH2 = CH-C ≡ CH) involving a van-der-Waals complex and submerged barrier in the entrance channel.
Formation mechanism of polycyclic aromatic hydrocarbons beyond the second aromatic ring.
The formation mechanism of polycyclic aromatic hydrocarbons (PAH) with three fused aromatic rings starting from naphthalene has been studied using accurate ab initio G3(MP2,CC)//B3LYP/6-311G**
Untangling the formation of the cyclic carbon trioxide isomer in low temperature carbon dioxide ices
The formation of the cyclic carbon trioxide isomer, CO3(X 1A1), in carbon-dioxide-rich extraterrestrial ices and in the atmospheres of Earth and Mars were investigated experimentally and
Absorption Cross Sections of NH3, NH2D, NHD2, and ND3 in the Spectral Range 140-220 nm and Implications for Planetary Isotopic Fractionation
Cross sections for photoabsorption of NH_3, NH_2D, NHD_2, and ND_3 in the spectral region 140-220 nm were determined at ~298 K using synchrotron radiation. Absorption spectra of NH_2D and NHD_2 were
Ab Initio and RRKM Calculations for Multichannel Rate Constants of the C2H3 + O2 Reaction
A potential energy surface for the reaction of vinyl radical with molecular oxygen has been studied using the ab initio G2M(RCC, MP2) method. The most favorable reaction pathway leading to the major
Theoretical study of oxygen isotope exchange and quenching in the O(1D) + CO2 reaction
Ab initio multireference configuration interaction calculations have been carried out for the CO3 system in singlet and triplet electronic states to investigate the mechanism of the O(1D) + CO2 rea...
Theoretical study of vibronic spectra and photodissociation pathways of methane
Potential energy surfaces for the first singlet and triplet excited states of methane have been studied using multireference configuration interaction (MRCI) and equation-of-motion coupled cluster