Isomers on the Si2CH4+ Potential Energy Surface

Isomers on the Si2CH4+ Potential Energy Surface

Using ab initio unrestricted Hartree−Fock, restricted open-shell Hartree−Fock, and fourth-order perturbation theory methods, 13 minima on the Si2CH4+ potential energy surface have been calculated including ion−molecule complexes, Si−H and C−H insertion products, and other Si2CH4+ isomers. The transition states connecting those isomers have been located and the minimum energy paths have been tra...

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...

Reaction Dynamics of NH2+OH on an Interpolated Potential Energy Surface

QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were obs...

The Potential Energy Surface of Hydrogen Sulfide

We report here a refinement of the potential energy surface for the electronic ground state of the H2S molecule in a least-squares fit to experimental spectroscopic data. The calculations are carried out by combining an exact kinetic energy (EKE) approach to the calculation of the rotation–vibration energies of a triatomic molecule with the MORBID approach, which employs an approximate kinetic ...

The Potential Energy Surface of (NH3)2