Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br
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We describe the use of stimulated Raman pumping in a molecular beam to perform quantum state resolved gas-surface reactivity measurements for molecules prepared in totally symmetric vibrational states. Vibrational states of homonuclear diatomics as well as ...
The dimerization energies of 2M2+ to give M42+ (M = S, Se) were calcd. as input into thermodn. Born-Fajans-Haber cycle calcns. to det. the relative stabilities of salts of these mono- and dications in the solid state. Computed dimerization energies showed ...
1999
We introduce mixed Wannier-Bloch functions for studying electronic and vibrational spectra of periodic systems. These functions carry both spatial localization and limited spectral broadening, thereby combining the advantages of descriptions based on energ ...
Rotationally resolved vibrational overtone spectra of several CH stretch bands of CF3H have been obtained using a combination of jet-cooling, infrared-optical double-resonance, and infrared laser assisted photofragment spectroscopy detection. The high sele ...
State-selected spectra of the OH stretch overtones of methanol in the range of upsilon(1) = 3-8 reveal spectral splittings and broadenings that result from vibrational couplings within the molecule. We employ a two-color excitation technique in which an in ...
This thesis reports on results of three different experiments of photo-induced structural dynamics in the condensed phase, investigated by time-resolved pump-probe spectroscopy with femtosecond time-resolution. In the first part, we address the ultrafast d ...
The vibrational properties of vitreous silica are discussed in light of recent results obtained using a first-principle approach. The high-frequency doublet appearing in the inelastic neutron spectrum results from different local modes of the tetrahedral s ...
Spectra of jet-cooled methanol in the overtone and combination region from 5000 to, 14000 cm(-1) have been obtained by means of infrared laser-assisted photofragment spectroscopy. Many of the observed features are assigned to combination bands of the type ...
Recent developments in the field of first-principles simulation applied to vitreous systems are reviewed. Starting from first-principles molecular dynamics as a basic tool for the generation of structural models, this paper describes how, in recent years, ...
Using our recently developed technique of infrared laser assisted photofragment spectroscopy (IRLAPS), we have measured four vibrational overtone bands of jet-cooled CF3H in the N = 4 and N = 5 CH stretch-bend polyads. The cooling in the expansion eliminat ...
