A theoretical search for stable bent and linear structures of low-lying electronic states of the titanium dioxide (TiO2) molecule†
Abstract
In this work geometric optimization and potential energy surface (
* Corresponding authors
a
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan, ROC
E-mail:
ethene@gate.sinica.edu.tw
b Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan, ROC
c
College of Chemical Engineering, Sichuan University, Chengdu, P. R. China
E-mail:
xyli@scu.edu.cn
d
College of Chemistry, Sichuan University, Chengdu, P. R. China
E-mail:
tuzheyan@gmail.com
e Center for Condensed Matter Sciences, National Taiwan University, Taipei, Taiwan, ROC
In this work geometric optimization and potential energy surface (
C. Lin, J. Li, Z. Tu, X. Li, M. Hayashi and S. H. Lin, RSC Adv., 2011, 1, 1228 DOI: 10.1039/C1RA00478F
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