The unimolecular dissociation of the (v1,0,0) pure OH stretching states of hypochlorous acid ~HOCl! in the ground electronic state is investigated for v156 – 9. The dynamics calculations are performed on an accurate potential energy surface and employ filter diagonalization in connection with an imaginary absorbing potential. The dependence of the linewidth ~or dissociation rate! on the total a...

The weak absorption spectrum of dideuterated water, D2O, has been recorded by Intracavity Laser Absorption Spectroscopy (ICLAS) between 11400 and 11900 cm . This spectrum is dominated by the 3m1 + m2 + m3 and the m1 + m2 + 3m3 centered at 11500.25 and 11816.64 cm , respectively. A total of 530 energy levels belonging to eight vibrational states were determined. The rovibrational assignment proc...

Tight-binding molecular dynamics simulations of the adsorption of O2/Pt(111) have been performed based on an ab initio potential energy surface. We demonstrate that, contrary to common belief, in this system the whole adsorption probability as a function of the kinetic energy can be understood in terms of trapping into chemisorbed molecular precursor states. This provides a novel unified pictur...

A space warping method, facilitating the modeling of large-scale conformational changes in mesoscopic systems, is presented. The method uses a set of "global (or collective) coordinates" that capture overall behavior, in conjunction with the set of atomic coordinates. Application of the space warping method to energy minimization is discussed. Several simulations where the method is used to det...

High-resolution spectroscopy measures the transitions between energy levels with high accuracy; typically, uncertainties are in the region of 1 part in 108. Although it is possible, under favorable circumstances, to obtain this sort of accuracy by fitting effective Hamiltonians to observed spectra (see Bauder 2011: Fundamentals of Rotational Spectroscopy, this handbook), such ultrahigh accuracy...

Configuration-constrained potential-energy-surface calculations are performed including β6 deformation to investigate high-K isomeric states in nuclei around 254No and 270Ds, the heaviest nuclei where there have been some observations of two-quasiparticle isomers, while data for four-quasiparticle isomers are scarce. We predict the prevalent occurrence of four-quasiparticle isomeric states in t...

In this paper, we discuss the experimental technique for real-time measurement of the lifetimes of the collision complex of bimolecular reactions. An application to the atom-molecule Br + I, reaction at two collision energies is made. Building on our earlier Communication [J. Chem. Phys. 95, 7763 ( 1991)], we report on the observed transients and lifetimes for the collision complex, the nature ...