Large amplitude motions within molecules trapped in solid parahydrogen

Ab initio description of large amplitude motions in solid N2. Libron-phonon coupling

A path planning approach for computing large-amplitude motions of flexible molecules

MOTIVATION Motion is inherent in molecular interactions. Molecular flexibility must be taken into account in order to develop accurate computational techniques for predicting interactions. Energy-based methods currently used in molecular modeling (i.e. molecular dynamics, Monte Carlo algorithms) are, in practice, only able to compute local motions while accounting for molecular flexibility. How...

Photostability of dye molecules trapped in solid matrices.

The photostability of dye molecules trapped in transparent solid matrices synthesized by the solgel technique was studied both experimentally and theoretically using a model with numerical and approximate analytical solutions. The model is based on a one-photon photodestruction process with the creation of an absorbing bleached molecule. We give the number of photons that different trapped dye ...

Large Amplitude Motions in Coumaran: a Spectroscopic and Theoretical Study

The structure of coumaran (2,3-dihydrobenzofuran) is characterized by a non-planar skeleton, due to the position of the most far apart carbon in the dihydrofuran ring. We have measured 133 , and type lines of the rotational spectrum in the millimeter-wave region (59-78GHz), characterized by a doubling typical of an inversion motion such as the ring-puckering of the five-membered ring. By using ...

Diffusion of hydrogen fluoride in solid parahydrogen.

We studied diffusion of hydrogen fluoride (HF) in solid parahydrogen (pH2) around 4 K. Diffusion rates were determined from time dependence of FT-IR spectra of HF monomers. The absorption of HF monomers shows temporal decay due to dimerization reaction via diffusion. It was found that the rates are affected by the sample temperature, the initial HF concentration, and annealing of samples. The o...