Resonance enhanced multiphoton and single-photon ionization of molecules and molecular fragments. Annual technical report, May 1, 1994--April 30, 1995
The overall objective of this work is to carry out quantitative theoretical studies of these laser-driven ionization processes in molecules so as to provide both a robust description of key spectral features of interest in applications and related experiments and needed insight into these spectra. A major focus of this effort is combined theoretical-experimental studies of molecular ion spectra which are being widely studied by the zero-kinetic-energy (ZEKE) technique. This ZEKE technique, which is base3d on pulsed-field ionization (PFI) of very high Rydberg states, makes it possible to obtain ion distributions with sub-wavenumber resolution and is clearly opening up entirely new vistas in studies of molecular ionization. Some highlights of the progress include: (1) The author has extended the theoretical formulation and computational procedures used in these studies of molecular ionization spectra to general polyatomic systems; (2) He has completed combined theoretical-experimental studies of the molecular ion distributions for photoionization of H{sub 2}S, H{sub 2}CO, and CH{sub 3} by coherent VUV radiation; (3) He has carried out the first calculations of the molecular ion rotational distributions for electronically excited states of NO{sup +} (a {sup 3}{Sigma}{sup +}) and CO{sup +} (A {sup 2}{Pi}); (4) he has also completed calculations of the ion rotational distributions for laser ionization of the small prototypical radicals OH, NH, and CH; and (5) Extensions of the studies of molecular photoionization processes of interest here to large polyatomic molecules are computationally quite demanding. These computational demands arise primarily from complexities associated with the quantum mechanical equations which must be solved to obtain the photoelectron wavefunctions required in these studies. To meet these computational needs the author is currently developing strategies for carrying out these calculations on massively parallel computers such as the Intel Paragon and Cray T3D.
- Research Organization:
- California Inst. of Tech., A.A. Noyes Lab. of Chemical Physics, Pasadena, CA (United States)
- Sponsoring Organization:
- USDOE Office of Energy Research, Washington, DC (United States)
- DOE Contract Number:
- FG03-87ER60513
- OSTI ID:
- 656809
- Report Number(s):
- DOE/ER/60513-T8; ON: DE98006379; BR: HA0204030; KP0102000; TRN: 99:000494
- Resource Relation:
- Other Information: PBD: [1995]
- Country of Publication:
- United States
- Language:
- English
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