A time-dependent wave packet method has been developed to study atom–triatom ABC1D→AB1CD reactions in full six dimensions ~6D!. The approach employs a body-fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates. It permits the calculation of diatom AB vibrational state resolved total reaction probability for an initial rovibrational s...

Nuclear vibrations play a prominent role in the spectroscopy and dynamics of electronic systems. As recent experimental and theoretical studies suggest, this may be even more so when vibrational frequencies are resonant with transitions between the electronic states. Herein, a vibronic multilevel Redfield model is reported for excitonically coupled electronic two-level systems with a few explic...

ZEKE-PFI (zero kinetic energy pulsed field ionization) photoelectron spectra of the Na(H 20), Na(D20), Na(NH 3), and Na(ND3) complexes are reported. Spectra of all four complexes were obtained by single-photon ionization, and, for the Na(NH 3) and Na(ND3) complexes, by two-color (I+ I') photoionization as well, with the A E state serving as the intermediate resonance. Improved values for the io...

This paper deals with the vibrational control of a recycled bioprocess, which takes place into a Continuous Stirred Tank Bioreactor (CSTB). The classical control techniques for bioreactors necessitate measurements of states and/or disturbances. However, the bioprocesses are systems that require costly and difficult on-line implementation for sensors. Vibrational control is a non-classical open-...

We have taken K-band spectra covering 7 cooling flow clusters. The spectra show many of the 1-0S transitions of molecular Hydrogen, as well as some of the higher vibrational transitions, and some lines of ionized Hydrogen. The line ratios allow us to conclude that the rotational states of the first excited vibrational state are in approximate LTE, so that densities above 10 cm are likely, but t...

A new, global analytical potential energy surface is constructed for the X A8 electronic ground state of HOCl that accurately includes the HClO isomer. The potential is obtained by using accurate ab initio data from a previously published surface @Skokov et al., J. Chem. Phys. 109, 2662 ~1998!#, as well as a significant number of new data for the HClO region of the surface at the same multirefe...

Computational studies of supercooled liquids often focus on various analyses of their "underlying inherent states"-the glassy configurations at zero temperature obtained by an infinitely fast (instantaneous) quench from equilibrium supercooled states. Similar protocols are also regularly employed in investigations of the unjamming transition at which the rigidity of decompressed soft-sphere pac...

Optical emission spectroscopy applied to non-equilibrium plasmas in molecular gases can give important information on basic plasma parameters, including the rotational, vibrational temperatures and densities of the investigated radiative states. In order to precisely understand the non-equilibrium of rotational-vibrational state distribution from investigated spectra without limiting presumptio...

We present a new algorithm for vibrational control in deuterium molecules that is feasible with current experimental technology. A pump mechanism is used to create a coherent superposition of the D2 vibrations. A short, intense infrared control pulse is applied after a chosen delay time to create selective interferences. A ‘chessboard’ pattern of states can be realized in which a set of evenor ...

Generalized valence bond plus configuration interaction calculations have been carried out on the monopositive diatomic metal hydride ions of the second transition-metal series (YH+-CdH+, including SrH'). We analyze the trends in bond energies, equilibrium geometries, vibrational frequencies, and metal orbital hybridizations. The trends in these quantities can be understood in terms of (1) the ...