Characterization of the  1A1 and Ã 1B2 electronic states of titanium dioxide, TiO2

Literature Information

Publication Date 2009-02-20
DOI 10.1039/B821849H
Impact Factor 3.676
Authors

Hailing Wang, Timothy C. Steimle, Cristina Apetrei, John P. Maier


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Abstract

The strong band system at 536 nm, tentatively assigned as the Ã 1B2←  1A1(000–000) vibronic transition, in TiO2 has been recorded at a spectral resolution of 40 MHz, both field free and in the presence of a static electric field. The Stark induced shifts were analyzed to determine the permanent electric dipole moments of 6.33 ± 0.07 D and 2.55± 0.08 D for the  1A1 and Ã 1B2 state, respectively. The bond angle, θ, and length, RTi–O, for the Ã 1B2 state were determined to be 100.1° and 1.704 Å. The dispersed fluorescence was analyzed to determine the ν2 bending frequency, ω2 (a1), of 322 ± 6 cm−1. A molecular orbital model is used to rationalize the change in bonding upon excitation and the results compared with electronic structure predictions.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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