Coupled cluster calculations on TiO2 nanoclusters

被引：12

作者：

Berardo, Enrico ^{[1
]}

Hu, Han-Shi ^{[2
]}

Kowalski, Karol ^{[2
]}

Zwijnenburg, Martijn A. ^{[1
]}

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

[2] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 139卷 / 06期

基金：

英国工程与自然科学研究理事会;

关键词：

2ND-ORDER PERTURBATION-THEORY; EXCITED ELECTRONIC STATES; WAVE-FUNCTION; TITANIUM-DIOXIDE; ORBITAL THEORY; BASIS-SETS; OPEN-SHELL; EXCITATION-ENERGIES; (TIO2)(N); DENSITY;

D O I：

10.1063/1.4817536

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The excitation energies of the four lowest-lying singlet excited states of the TiO2, Ti2O4, and Ti3O6 clusters are calculated by a variety of different Equation-of-Motion Coupled Cluster (EOM-CC) approaches in order to obtain benchmark values for the optical excitations of titanium dioxide clusters. More specifically we investigate what the effect is of the inclusion of triple excitations "triples" in the (EOM-)CC scheme on the calculated excited states of the clusters. While for the monomer and dimer the inclusion of triples is found to only cause a rigid shift in the excitation energies, in the case of the trimer the crossing of the excited states is observed. Coupled cluster approaches where triples are treated perturbatively were found to offer no advantage over EOM-CCSD, whereas the active-space methods (EOM-CCSDt(II/I)) were demonstrated to yield results very close to full EOM-CCSDT, but at a much reduced computational cost. (C) 2013 AIP Publishing LLC.

引用

页数：8

共 43 条

[31] Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2)n with n=1-9
Qu, ZW
Kroes, GJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (18) : 8998 - 9007
[32] A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH
ROOS, BO
TAYLOR, PR
SIEGBAHN, PEM
[J]. CHEMICAL PHYSICS, 1980, 48 (02) : 157 - 173
[33] FULLY OPTIMIZED CONTRACTED GAUSSIAN-BASIS SETS FOR ATOMS LI TO KR
SCHAFER, A
HORN, H
AHLRICHS, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (04) : 2571 - 2577
[34] Electronic and Optical Properties of Doped and Undoped (TiO2)n Nanoparticles
Shevlin, S. A.
Woodley, S. M.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (41) : 17333 - 17343
[35] THE EQUATION OF MOTION COUPLED-CLUSTER METHOD - A SYSTEMATIC BIORTHOGONAL APPROACH TO MOLECULAR-EXCITATION ENERGIES, TRANSITION-PROBABILITIES, AND EXCITED-STATE PROPERTIES
STANTON, JF
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (09) : 7029 - 7039
[36] Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N=1-10)
Syzgantseva, Olga A.
Gonzalez-Navarrete, Patricio
Calatayud, Monica
Bromley, Stefan
Minot, Christian
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (32) : 15890 - 15899
[37] Vibronic coupling effects on the structure and spectroscopy of neutral and charged TiO2 clusters
Taylor, Daniel J.
Paterson, Martin J.
[J]. CHEMICAL PHYSICS, 2012, 408 : 1 - 10
[38] Calculations of the low-lying excited states of the TiO2 molecule
Taylor, Daniel J.
Paterson, Martin J.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (20)
[39] NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
Valiev, M.
Bylaska, E. J.
Govind, N.
Kowalski, K.
Straatsma, T. P.
Van Dam, H. J. J.
Wang, D.
Nieplocha, J.
Apra, E.
Windus, T. L.
de Jong, Wa.
[J]. COMPUTER PHYSICS COMMUNICATIONS, 2010, 181 (09) : 1477 - 1489
[40] Characterization of the (X)over-tilde1A1, and (A)over-tilde1B2 electronic states of titanium dioxide, TiO2
Wang, Hailing
Steimle, Timothy C.
Apetrei, Cristina
Maier, John P.
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (15) : 2649 - 2656

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