A six-dimensional H(2)-H(2) potential energy surface for bound state spectroscopy.

A six-dimensional H₂–H₂ potential energy surface for bound state spectroscopy

N ov 2 00 7 A six - dimensional H 2 – H 2 potential energy surface for bound state spectroscopy

We present a six-dimensional potential energy surface for the (H2)2 dimer based on coupled-cluster electronic structure calculations employing large atom-centered Gaussian basis sets and a small set of midbond functions at the dimer’s center of mass. The surface is intended to describe accurately the bound and quasibound states of the dimers (H2)2, (D2)2, and H2–D2 that correlate with H2 or D2 ...

Investigation of analytical and numerical solutions for one-dimensional independent-oftime Schrödinger Equation

In this paper, the numerical solution methods of one- particale, one – dimensional time- independentSchrodinger equation are presented that allows one to obtain accurate bound state eigen values andeigen functions for an arbitrary potential energy function V(x). These methods included the FEM(Finite Element Method), Cooly, Numerov and others. Here we considered the Numerov method inmore details...

Transition State Spectroscopy of the OH + H 2 - H 20 + H Reaction Via Photodetachment of H 3 O - and D 30 -

The transition state region of the reaction OH + H2 -. H2O + H is investigated by photoelectron spectroscopy of the H3Oand D30anions. The peaks observed in the spectra are from a combination of vibrational progressions and overlapping anion -. neutral electronic transitions. The photoelectron angular distributions indicate that two processes contribute to the spectra; these are assigned to phot...

Spectroscopy of the I - I H I Transition - State Region by Photodetachment of IHI - A

The transition-state region of the I + HI reaction has been studied by photoelectron spectroscopy of IHIand IDI-. A well-resolved progression in the asymmetric stretch of the neutral IHI (IDI) complex is observed in each spectrum. These peaks apparently correspond to states of the complex that are unstable with respect to dissociation into I + HI (DI). The experimental peak positions, widths, a...