相关论文: Thermal and Vibrationally Activated Decomposition …

The reaction dynamics of H$_2$COO to form linear HCOOH and dioxirane as first steps for OH-elimination is quantitatively investigated. Using a machine learned potential energy surface at the CASPT2/aug-cc-pVTZ level of theory vibrational…

The end-to-end dynamics of the smallest energized Criegee intermediate, H$_2$COO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hydrogen transfer. From an aggregate of at least 5 $\mu$s of…

Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…

The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…

The dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality 3A' and 3A'' potential energy surfaces (PESs).…

For the CH3CHOO Criegee intermediates (ethanal-oxide) and analogous anions, we obtain heats of formations and electron affinities at CCSDT(Q)/CBS level of theory by means of the high-level W3-F12 thermochemical protocol. The electron…

The kinetics of CH$_2$OO reaction with ozone has been studied by monitoring CH$_2$OO with time-resolved infrared (IR) absorption spectroscopy, which utilized fast chirped IR pulse train from a quantum cascade laser [J. Chem. Phys. 146,…

Thermal rates for the C($^3$P) + O$_2$($^3 \Sigma_g^-$) $\leftrightarrow$ CO($^1 \Sigma^+$)+ O($^1$D)/O($^3$P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional,…

The internal energy available in vibrationally excited H2 molecules can be used to overcome or diminish the activation barrier of various chemical reactions of interest for molecular astrophysics. In this article we investigate in detail…

The radiative cooling of shocked gas with primordial chemical composition is an important process relevant to the formation of the first stars and structures, as well as taking place also in high velocity cloud collisions and supernovae…

Quantum-state-controlled reactivity is a long-standing goal in the field of physical chemistry. In this work, we explore the vibrational-state-dependent behavior of the ion-molecule reaction between O2+ in distinct vibrational states and…

In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…

Atomic oxygen in its first excited singlet state, O(1 D), is an important species in the photochemistry of several planetary atmospheres and has been predicted to be a potentially important reactive species on interstellar ices. Here, we…

A theoretical rate constant for the associative detachment reaction Rb($^{2}S$)$+$OH$^{-}$($^{1}\Sigma^{+}$)$\rightarrow \,$ RbOH($^{1}\Sigma^{+}$)$+\,e^{-}$ of 4$\,\times$10$^{-10}$cm$^{3}$s$^{-1}$ at 300 K has been calculated. This result…

We present a detailed theoretical study of the rotational excitation of CH$^+$ due to reactive and nonreactive collisions involving C$^+(^2P)$, H$_2$, CH$^+$, H and free electrons. Specifically, the formation of CH$^+$ proceeds through the…

This paper presents a theoretical investigation of the cross sections for dissociative electron attachment and dissociative excitation processes in vibrationally excited CH radicals induced by electron impact. Resonant electron-CH…

We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K $\leq T \leq$ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of…

The region 1273-1290 cm$^{-1}$ of the $\nu$4 fundamental of the simplest Criegee intermediate, CH$_2$OO, has been measured using a quantum cascade laser transient absorption spectrometer, which offers greater sensitivity and spectral…

Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…

We have investigated the chemistry of ${\rm C + H_3^+}$ forming CH$^+$, CH$_2^+$, and CH$_3^+$. These reactions are believed to be some of the key gas-phase astrochemical processes initiating the formation of organic molecules in molecular…