Electronic structure investigation of neutral titanium oxide molecules TixOy

被引：85

作者：

Jeong, KS

Chang, C

Sedlmayr, E

Sülzle, D

机构：

[1] Tech Univ Berlin, Inst Astron & Astrophys, D-10623 Berlin, Germany

[2] Schering AG, Res Labs, D-13342 Berlin, Germany

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 2000年 / 33卷 / 17期

关键词：

D O I：

10.1088/0953-4075/33/17/319

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Electronic and structural properties of energetically low-lying isomers of isolated TixOy (x = 1-6, y = 1-12) molecular systems have been investigated by density functional theoretical methods. A variety of stationary points are thoroughly characterized. We report total cluster energies, equilibrium geometries and harmonic vibrational wavenumbers.

引用

页码：3417 / 3430

页数：14

共 37 条

[1] First principles simulations of titanium oxide clusters and surfaces
Albaret, T
Finocchi, F
Noguera, C
[J]. FARADAY DISCUSSIONS, 1999, 114 : 285 - 304
[2] Ab initio simulation of titanium dioxide clusters
Albaret, T
Finocchi, F
Noguera, C
[J]. APPLIED SURFACE SCIENCE, 1999, 144-45 : 672 - 676
[3] Allen C. W., 1973, Astrophysical Quantities
[4] Ground and low-lying excited state properties of the first-row transition-metal oxide diatomics calculated by an improved ASED-MO model
Bakalbassis, EG
Stiakaki, MAD
Tsipis, AC
Tsipis, CA
[J]. CHEMICAL PHYSICS, 1996, 205 (03) : 389 - 399
[5] MASS-SPECTROMETRIC STUDY OF THE THERMOCHEMISTRY OF GASEOUS EUTIO3 AND TIO2
BALDUCCI, G
GIGLI, G
GUIDO, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (04) : 1909 - 1912
[6] IDENTIFICATION AND STABILITY DETERMINATIONS FOR THE GASEOUS TITANIUM-OXIDE MOLECULES TI2O3 AND TI2O4
BALDUCCI, G
GIGLI, G
GUIDO, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (04) : 1913 - 1916
[7] Optical-optical double resonance spectroscopy of jet-cooled TiO: New (3)Phi and (3)Pi states near 4 eV
Barnes, M
Merer, AJ
Metha, GF
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1997, 181 (01) : 180 - 193
[8] ON THE NATURE OF THE LOW-LYING STATES OF TIO
BAUSCHLICHER, CW
BAGUS, PS
NELIN, CJ
[J]. CHEMICAL PHYSICS LETTERS, 1983, 101 (03) : 229 - 234
[9] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[10] Bergstrom R, 1996, INT J QUANTUM CHEM, V59, P427, DOI 10.1002/(SICI)1097-461X(1996)59:6<427::AID-QUA1>3.0.CO

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