A computational study of the TiO2 molecule
Ramana, M. V. ; Phillips, D. H.
College Park, Md. : American Institute of Physics (AIP)
Published 1988
College Park, Md. : American Institute of Physics (AIP)
Published 1988
| ISSN: |
1089-7690
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
We have carried out a computational investigation of the ground 1A1 and lowest energy B2 states of the titanium dioxide molecule. The treatment utilized SCF calculations in an extended basis followed by a CI treatment for each geometry. Our ground state geometry agrees well with experiment, while the agreement between the computed vibrational frequency ν1 and the experimental value for a matrix isolated TiO2 is less satisfactory. Population analysis for the ground state indicates less than one excess electron on each oxygen atom. The first excited state has a linear geometry and the singlet and triplet are essentially degenerate.
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| Type of Medium: |
Electronic Resource
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| URL: |