Automatic Generation of Intermolecular Potential Energy Surfaces.

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Ab initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface

Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...

Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases

To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...

Spectroscopic and Photochemical Perturbations of Weak Interactions on Electronic Surfaces of Methyl Iodide

Spectroscopic methods in concert with molecular-beam techniques can be used to study t h e effects of intermolecular interactions on reactive potential-energy surfaces. For these studies, w e employ photoreactive molecules 'embedded' in small clusters. Spectroscopic and photochemical studies of isolated and clustered methyl iodide are described. The following effects are presented and discussed...

Characterization of wax using potential energy and nanocalculation

Most reservoir fluids contain heavy paraffinic compounds that may precipitate as a solid or solid like material called wax if the fluid is cooled down. Wax precipitation is a phenomenon of considerable importance in oil industry. An increase in aggregation results in enhanced oil viscosity. This however causes significant negative effects on production, transportation and processing of crude oi...