The Spin-Forbidden a 4Pi(Nu=13-15) and B 4Sigma(-)(Nu=3)<-X 2Pi(Nu=0) Bands of Nitric-Oxide - a New Scheme for Quantum State-Specific High-Resolution Kinetic-Energy Measurements
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Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ...
We have measured the rovibrational levels in the electronic ground state of the water molecule at the previously inaccessible energies above 26000 cm-1. The use of laser double-resonance overtone excitation combined with laser-induced fluorescence (LIF) ph ...
Molecular dynamics simulations were performed to estimate the dissociation energies of helium interstitials, vacancies and self-interstitial atoms from small helium-vacancy clusters. Several sets of empirical potentials have been tested and compared with a ...
We present here the analysis of experimental Stark effect measurements made using photofragment quantum beat spectroscopy on the 14,0->, 15,0->, 18,0+> and 14,0-> 12 > vibrational states of H2O [Callegari, A.; et al. Science 2002, 297, 993.]. To link the m ...
A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladd ...
We use thermal diffuse scattering of x rays to visualize the lens-shaped portions of the Fermi surface in metallic zinc. Our interpretation of the nature of the observed scattered intensity anomalies is supported by the incorporation of inelastic x-ray sca ...
We use ab initio density functional calculations to investigate the structural stability and vibrational spectra of small boron aggregates in different charge states. In search of candidates for the largest stable 2D boron aggregates, we focus on systems w ...
We present a stereodynamics study of the dissociative chemisorption of vibrationally excited methane on the (100), (110), and (111) planes of a nickel single crystal surface. Using linearly polarized infrared excitation of the antisymmetric C–H stretch nor ...
The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical transition state theory, path-i ...