An analytical six‐dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100)

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 ...

Theoretical Determination of the Dissociation Energy of Molecular Hydrogen.

The dissociation energy of molecular hydrogen is determined theoretically with a careful estimation of error bars by including nonadiabatic, relativistic, and quantum electrodynamics (QED) corrections. The relativistic and QED corrections were obtained at the adiabatic level of theory by including all contributions of the order α(2) and α(3) as well as the major (one-loop) α(4) term, where α is...

Multidimensional potential energy surface for H2 dissociation over Cu(111).

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...

Dissociation energies of molecular hydrogen and the hydrogen molecular ion.

We have obtained improved values for the dissociation energies of molecular hydrogen and its ion by using a high-resolution pulse-amplified laser to probe the second dissociation limit. The onset of the vibrational continuum is observed by state-selective detection of the atomic products of dissociation, and several auxiliary measurements link the results to the ground state. The dissociation e...