A review of the theoretical and computational modeling of bimolecular reactions is given. The review is divided into several sections which are as follows: gas-phase thermal reactions; gas-phase state-selected reactions and product state distributions; and condensed-phase bimolecular reactions. The section on gas-phase thermal reactions covers the enthalpies and free energies of reaction, kinetics, saddle points and potential energy surfaces, rate theory for simple barrier reactions and bimolecular reactions over potential wells. The section on gas-phase state-selected reactions focuses on electronically adiabatic reactions and electronically nonadiabatic reactions. Finally, the section on condensed-phase bimolecular reactions covers reactions in liquids, reactions on surfaces and in solids and tunneling at low temperature.

Modeling the Kinetics of Bimolecular Reactions

Ion-Polar molecule collisions: the effect of ion size on ion-polar molecule rate constants; the parameterization of the average-dipole-orientation theory

Comets harbor the most pristine material in our solar system in the form of ice, dust, silicates, and refractory organic material with some interstellar heritage. The evolved gas analyzer Cometary Sampling and Composition (COSAC) experiment aboard Rosetta’s Philae lander was designed for in situ analysis of organic molecules on comet 67P/Churyumov-Gerasimenko. Twenty-five minutes after Philae’s initial comet touchdown, the COSAC mass spectrometer took a spectrum in sniffing mode, which displayed a suite of 16 organic compounds, including many nitrogen-bearing species but no sulfur-bearing species, and four compounds—methyl isocyanate, acetone, propionaldehyde, and acetamide—that had not previously been reported in comets.

https://science.sciencemag.org/content/sci/349/6247/aab0689.full.pdf

Organic compounds on comet 67P/Churyumov-Gerasimenko revealed by COSAC mass spectrometry

https://www.lpl.arizona.edu/~yelle/eprints/Vuitton09b.fdf

Negative ion chemistry in Titan's upper atmosphere

Calculation of relative electron impact total ionization cross sections for organic molecules

The rate constants for formation of the protonated molecule by ion–molecule reactions in CH3OH, (CH3)2O, and CH4 have been studied both at thermal energies and at 3.4 eV ion exit energy with a new ...

Reactions of thermal energy ions. VI. Hydrogen-transfer ion–molecule reactions involving polar molecules

Total cross sections for ionization by 75 V electrons have been measured for a wide range of molecules. On the whole the results are in agreement with the cross sections reported by Lampe etal. rat...

S. K. Gupta

Papers

Reactions of thermal energy ions. VI. Hydrogen-transfer ion–molecule reactions involving polar molecules

Total cross sections for ionization by electron impact