Nitromethane−Methyl Nitrite Rearrangement: A Persistent Discrepancy between Theory and Experiment

Nitromethane - Methyl Nitrite Rearrangement: The Seising of Discrepancy between Theory and Experiment

The potential energy hyper surfaces (FES) of the unimolecular rearrangements of a) Nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° MP2 method. Split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1RC computations along each reaction...

nitromethane - methyl nitrite rearrangement: the seising of discrepancy between theory and experiment

the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...

Acetylene: Synergy between theory and experiment

Six anomalous vibronic feature states [ 2 cm-’ full-width at half-maximum (FWHM), each consisting of -20 partially resolved eigenstates] have been observed in stimulated emission pumping (SEP) spectra of C,D,. Of the two plausible assignments for these features, the one most consistent with spectroscopic observations would imply that the lowest energy c&-bent triplet state of acetylene has To<2...

The synergy between theory and experiment.

Optimal control theory--closing the gap between theory and experiment.

Optimal control theory and optimal control experiments are state-of-the-art tools to control quantum systems. Both methods have been demonstrated successfully for numerous applications in molecular physics, chemistry and biology. Modulated light pulses could be realized, driving these various control processes. Next to the control efficiency, a key issue is the understanding of the control mech...