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Theoretical dissociation energies for ionic molecules
| Content Provider | NASA Technical Reports Server (NTRS) |
|---|---|
| Author | Partridge, H. Bauschlicher Jr., C. W. Langhoff, S. R. |
| Copyright Year | 1986 |
| Description | Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides, and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended Gaussian basis sets of at least triple-zeta plus double polarization equality are employed for the triatomic system. With this model, correlation effects are relatively small, but invariably increase the theoretical dissociation energies. The importance of correlating the electrons on both the anion and the metal is discussed. The theoretical dissociation energies are critically compared with the literature to rule out disparate experimental values. Theoretical (sup 2)Pi - (sup 2)Sigma (sup +) energy separations are presented for the alkali oxides and sulfides. |
| File Size | 2427619 |
| Page Count | 64 |
| File Format | |
| Alternate Webpage(s) | http://archive.org/details/NASA_NTRS_Archive_19860023656 |
| Archival Resource Key | ark:/13960/t6b32rf1r |
| Language | English |
| Publisher Date | 1986-01-01 |
| Access Restriction | Open |
| Subject Keyword | Atomic And Molecular Physics Alkaline Earth Metals Slater Orbitals Energy Levels Self Consistent Fields Quantum Electrodynamics Spectrum Analysis Dissociation Atomic Structure Hartree Approximation Orbital Elements Ntrs Nasa Technical Reports Server (ntrs) Nasa Technical Reports Server Aerodynamics Aircraft Aerospace Engineering Aerospace Aeronautic Space Science |
| Content Type | Text |
| Resource Type | Technical Report |
