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Ab initio SCF-MO calculations on linear triatomic molecules
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dc.contributor.advisor | Thomson, Colin | en |
dc.contributor.author | Wishart, B.J. | en |
dc.coverage.spatial | 213 p | en |
dc.date.accessioned | 2021-04-08T08:59:27Z | |
dc.date.available | 2021-04-08T08:59:27Z | |
dc.date.issued | 1981 | |
dc.identifier.uri | https://hdl.handle.net/10023/21927 | |
dc.description.abstract | Single configuration wave functions for the ground states of several small species have been calculated – 0CC ³Σ⁻ ; CNC ²π ; NCO ²π ; NC ²Σ⁺ ; PC ²Σ⁺ ; OBO ²π Extended, Slater function basis sets were used in these calculations, allowing the wave functions so calculated to approach the Hartree-Fock limit. One-electron properties have been calculated for the species; and, where possible, compared with the experimental results. Conclusions are drawn that the near Hartree-Fock wave function gives good predictions of one-electron properties. These investigations were continued for species containing second-row atoms – SCC ³Σ⁻ ; PCC ²π ; SCN ²π ; PC ²Σ⁺ The single configuration approximation has been used in the calculation of wave functions for excited states of some of these species - OCC; HCC; HNC; NCO; CNC. Conclusions are drawn that the single configuration wave function is not an adequate model of excited states. For the ground state species, HBO, a configuration interaction investigation was undertaken. | en |
dc.language.iso | en | en |
dc.publisher | University of St Andrews | en |
dc.subject.lcc | QD461.W5 | |
dc.subject.lcsh | Chemical bonds | en |
dc.subject.lcsh | Molecular structure | en |
dc.title | Ab initio SCF-MO calculations on linear triatomic molecules | en |
dc.type | Thesis | en |
dc.type.qualificationlevel | Doctoral | en |
dc.type.qualificationname | MSc Master of Science | en |
dc.publisher.institution | The University of St Andrews | en |
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