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Quantum chemical calculations for polymers and organic compounds
| Content Provider | NASA Technical Reports Server (NTRS) |
|---|---|
| Author | Lopez, J. Yang, C. |
| Copyright Year | 1982 |
| Description | The relativistic effects of the orbiting electrons on a model compound were calculated. The computational method used was based on 'Modified Neglect of Differential Overlap' (MNDO). The compound tetracyanoplatinate was used since empirical measurement and calculations along "classical" lines had yielded many known properties. The purpose was to show that for large molecules relativity effects could not be ignored and that these effects could be calculated and yield data in closer agreement to empirical measurements. Both the energy band structure and molecular orbitals are depicted. |
| File Size | 3503334 |
| Page Count | 51 |
| File Format | |
| Alternate Webpage(s) | http://archive.org/details/NASA_NTRS_Archive_19820025652 |
| Archival Resource Key | ark:/13960/t0ps2md2g |
| Language | English |
| Publisher Date | 1982-01-01 |
| Access Restriction | Open |
| Subject Keyword | Nonmetallic Materials Band Structure of Solids Electrical Resistivity Quantum Mechanics Molecular Orbitals Oxidation Polymers Thermal Stability Relativistic Effects Organic Compounds 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 |
