Transition Dipole Interaction and Intermolecular Potential of Carbon Disulfide and Sulfur Dioxide Crystals

Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...

Intermolecular interaction of carbon disulfide under pressure (high presssure and effective negative solvation pressure)

ab initio interaction potential of methane and carbon dioxide: calculation of second-virial coefficient

an interaction potential at different orientation for the ch4 and co2 complex was derived at theb3lyp level of theory and 6-31+g* basis sets. the potential energy surface was computed on somemolecular geometries. the complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. to determine the second virial coefficients b, u(r) is used to obtain themodel’s ...

Oxidation of reduced sulfur species: carbon disulfide.

A detailed chemical kinetic model for oxidation of CS2 has been developed, on the basis of ab initio calculations for key reactions, including CS2 + O2 and CS + O2, and data from literature. The mechanism has been evaluated against experimental results from static reactors, flow reactors, and shock tubes. The CS2 + O2 reaction forms OCS + SO, with the lowest energy path involving crossing from ...

Vasodilatory effects of nitric oxide, hydrogen sulfide and sulfur dioxide in rats: Time-dependent interaction study

The vasodilator response of nitric oxide (NO), hydrogen sulfide (H2S) and sulfur dioxide (SO2) were studied todetermine the significance of the actions and interactions of these gasotransmitters for controlling aortic tone in rats. The isometric tension of five separate sets of experiments was recorded. Sodium nitroprusside (SNP; NO donor), sodium disulphide (Na2S; H2S donor), SO2 derivatives a...