Application of Quantum Chemistry to Atmospheric Chemistry.
Final rept. 1 Oct 83-30 Sep 84,
NATIONAL BUREAU OF STANDARDS GAITHERSBURG MD QUANTUM CHEMISTRY GROUP
Pagination or Media Count:
Analysis of the accuracy of the experimentally deduced dissociation energies of refractory metal salts requires a knowledge of the electronic structure of the molecules. Relativistic effective potentials REP have now made such calculations for metal containing molecules possible. The present report will describe our tests and applications of the effective potential method. We have just completed a review of the use of effective potentials in molecular quantum chemistry. The review is given in Section 2. In Section 3 the abstract is given for the paper on Relativistic Effective Potential SCF Calculations of AgH and AuH, which has been accepted by the Journal of Computational Chemistry. The preprint for the analysis of the Electronic Structure of FeO and RuO is given in Section 4. Analysis of the orbital structure establishes the basis for an aufbau for the ground state of all the transition metal oxides in the first two rows. Preliminary results were reported for NdO, NdO, and UO in last years report but a new set of CEP are now being developed for the lanthanides and actinides. This is a preliminary to a study of other lanthanide oxides and to polyatomic systems using the CEP. The abstract for the paper Compact Effective Potentials and Efficient Shared-Exponent Basis Sets for the First- and Second-Row Atoms is given in Section 5. Application to the analysis of the spectra of Al2 is described in the abstract for the paper Electronic State of Al2.
- Atmospheric Physics
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity