NDLI: A theoretical search for stable bent and linear structures of low-lying electronic states of the titanium dioxide (TiO<sub>2</sub>) molecule

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A theoretical search for stable bent and linear structures of low-lying electronic states of the titanium dioxide (TiO₂) molecule

Content Provider	Royal Society of Chemistry (RSC)
Author	Li, Jun Lin, Sheng Hsien Li, Xiangyuan Lin, Chih-Kai Hayashi, Michitoshi Tu, Zheyan
Copyright Year	2011
Abstract	In this work geometric optimization and potential energy surface (PES) scan for the TiO2 molecule were carried out to find out possible stable structures by using quantum chemical calculations. The ground state (S0 1 1A1) has the only equilibrium with a symmetric bent structure, whereas the linear conformer is unstable. The first singlet excited state (S1 1 1B2), on the other hand, possesses two potential minima where one is bent around the Franck–Condon region and the other is linear. The second singlet excited state (S2 1 1A2) has only one minimum which is linear, and at which geometry the first two excited states degenerate. Other low-lying singlet and triplet excited states have been investigated accordingly. Among the functionals applied in the present DFT calculations, B3LYP gave results most close to available experimental data, while some recently developed ones including HSE06, ωB97X-D and CAM-B3LYP were not satisfactory for this small system. Ab initio methods such as CASSCF, CASPT2 as well as CCSD-related calculations have been applied, and the latter two showed good results similar to DFT/B3LYP.
Starting Page	1228
Ending Page	1236
Page Count	9
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	1
Issue Number	7
Journal	RSC Advances
DOI	10.1039/c1ra00478f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Potential energy surface Ab initio Cape Cod Airfield Condon Quantum mechanics Mathematical optimization Molecular geometry
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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