Ab initiocollision‐induced polarizability, polarized and depolarized Raman spectra, and second dielectric virial coefficient of the helium diatom

Ab initio collision-induced polarizability, polarized and depolarized Raman spectra, and second dielectric virial coefficient of the helium diatom

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 ...

Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...

A. Collision-Induced Light Scattering in Helium Gas B. Second Dielectric Virial Coefficient of Helium Gas C. Rovibrational Spectra of Weakly Bound Complexes: He-CO and He-HF D. Excess Second Virial Coefficients for He-CO

The present status of symmetry-adapted perturbation theory applied to intermolecular potentials and interaction-induced properties is presented, and illustrated by means of applications to the calculations of the collisioninduced Raman spectra, rovibrational spectra of weakly bound dimers, and second (pressure and dielectric) virial coefficients.

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...