Molecular vibrational energy

Straub J E and Berne B J 1986 Energy diffusion in many dimensional Markovian systems the consequences of the competition between inter- and intra-molecular vibrational energy transfer J. Chem. Phys. 85 2999 Straub J E, Borkovec M and Berne B J 1987 Numerical simulation of rate constants for a two degree of freedom system in the weak collision limit J. Chem. Phys. 86 4296... 

As in classical mechanics, the outcome of time-dependent quantum dynamics and, in particular, the occurrence of IVR in polyatomic molecules, depends both on the Flamiltonian and the initial conditions, i.e. the initial quantum mechanical state I /(tQ)). We focus here on the time-dependent aspects of IVR, and in this case such initial conditions always correspond to the preparation, at a time of superposition states of molecular (spectroscopic) eigenstates involving at least two distinct vibrational energy levels. Strictly, IVR occurs if these levels involve at least two distinct... 

Figure B2.5.18 compares this inter molecular selectivity with intra molecular or mode selectivity. In an IR plus UV, two-photon process, it is possible to break either of the two bonds selectively in the same ITOD molecule. Depending on whether the OFI or the OD stretching vibration is excited, the products are either IT -t OD or FIO + D [24]- hr large molecules, mirmnolecular selectivity competes with fast miramolecular (i.e. unimolecular) vibrational energy redistribution (IVR) processes, which destroy the selectivity. In laser experiments with D-difluorobutane [82], it was estimated that, in spite of frequency selective excitation of the...

Sharma R D and Brau C A 1969 Energy transfer in near-resonant molecular collisions due to long-range forces with application to transfer of vibrational energy from the mode of CO2 to N2 J. Chem. Phys. 50 924-30... 

Section 13 20 IR spectroscopy probes molecular structure by examining transitions between vibrational energy levels using electromagnetic radiation m the 625-4000 cm range The presence or absence of a peak at a charac tenstic frequency tells us whether a certain functional group is present Table 13 4 lists IR absorption frequencies for common structural units... 

Energy calculations and geometry optimizations ignore the vibrations in molecular systems. In this way, these computations use an idealized view of nuclear position. In reality, the nuclei in molecules are constantly in motion. In equilibrium states, these vibrations are regular and predictable, and molecules can be identified by their characteristic spectra. 

Molecular vibrations, 249 Molecular weight, 33, 33 boiling point correlation, 307 calculation, 33 determination, 325 Molecules, 21, 274 energy of, 118 measuring dimensions, 245 models of, 21... 

The vibrational relaxation of simple molecular ions M+ in the M+-M collision (where M = 02, N2, and CO) is studied using the method of distorted waves with the interaction potential constructed from the inverse power and the polarization energy. For M-M collisions the calculated values of the collision number required to de-excite a quantum of vibrational energy are consistently smaller than the observed data by a factor of 5 over a wide temperature range. For M+-M collisions, the vibrational relaxation times of M+ (r+) are estimated from 300° to 3000°K. In both N2 and CO, t + s are smaller than ts by 1-2 orders of magnitude whereas in O r + is smaller than t less than 1 order of magnitude except at low temperatures. 

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