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Full-Text Articles in Physics
Detection And Characterization Of The Tin Dihydride (Snh2 And Snd2) Molecule In The Gas Phase, Tony C. Smith, Dennis J. Clouthier
Detection And Characterization Of The Tin Dihydride (Snh2 And Snd2) Molecule In The Gas Phase, Tony C. Smith, Dennis J. Clouthier
Chemistry Faculty Publications
The SnH2 and SnD2 molecules have been detected for the first time in the gas phase by laser-induced fluorescence (LIF) and emission spectroscopic techniques through the Ã1B1–X̃1A1 electronic transition. These reactive species were prepared in a pulsed electric discharge jet using (CH3)4Sn or SnH4/SnD4 precursors diluted in high pressure argon. Transitions to the electronic excited state of the jet-cooled molecules were probed with LIF, and the ground state energy levels were measured from single rovibronic level emission spectra. The LIF spectrum of SnD2 …
The Structure Of Alkali Halide Dimers: A Critical Test Of Ionic Models And New Ab Initio Results, T. Törring, S. Biermann, J. Hoeft, Richard J. Mawhorter, Robert J. Cave, C. Szemenyei
The Structure Of Alkali Halide Dimers: A Critical Test Of Ionic Models And New Ab Initio Results, T. Törring, S. Biermann, J. Hoeft, Richard J. Mawhorter, Robert J. Cave, C. Szemenyei
All HMC Faculty Publications and Research
In semiempirical ionic models a number of adjustable parameters have to be fitted to experimental data of either monomer molecules or crystals. This leads to strong correlations between these constants and prevents a unique test and a clear physical interpretation of the fit parameters. Moreover, it is not clear whether these constants remain unchanged when the model is applied to dimers or larger clusters. It is shown that these correlations can be substantially reduced when reliable information about dimers is available from experiments or ab initio calculations. Starting with Dunham coefficients of the monomer potential determined from microwave measurements, we …
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter
All HMC Faculty Publications and Research
Results are presented from ab initio calculations on the symmetrical alkali halide dimers made up of Li, Na, K, F, and Cl. We examine the sensitivity of representative monomer and dimer geometries to the variation of the basis set with and without polarization and diffuse functions. The geometries are then compared with available experimental results. We have also calculated vibrational frequencies at the restricted Hartree–Fock level and examined the changes in geometry brought about by correlation using second‐order Møller–Plesset perturbation theory. It is found that Hartree–Fock theory in a modest basis set with diffuse and polarization functions yields results comparable …