Study of the benzene⋅N2 intermolecular potential-energy surface

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...

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...

Ab Initio Intermolecular Potential Energy Surface of CO2-C2H2 Complex.

A new four-dimensional potential energy surface for CO2-C2H2 complex has been calculated by the ab initio methods at MP2/cc-pVXZ and MP2/aug-cc-pVXZ theory. For calculating the PES of the CO2-C2H2 complex, we have chosen to follow the supermolecule approach. The complete basis set limit of potential energy surface has been taken by extrapolation. Our MP2 results showed the most stable form of C...

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 (...