Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
88 (1988), S. 2637-2640
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454716
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