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
收藏
页码：3417 / 3430
页数：14
相关论文
共 37 条
[1]   First principles simulations of titanium oxide clusters and surfaces [J].
Albaret, T ;
Finocchi, F ;
Noguera, C .
FARADAY DISCUSSIONS, 1999, 114 :285-304
[2]   Ab initio simulation of titanium dioxide clusters [J].
Albaret, T ;
Finocchi, F ;
Noguera, C .
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 [J].
Bakalbassis, EG ;
Stiakaki, MAD ;
Tsipis, AC ;
Tsipis, CA .
CHEMICAL PHYSICS, 1996, 205 (03) :389-399
[5]   MASS-SPECTROMETRIC STUDY OF THE THERMOCHEMISTRY OF GASEOUS EUTIO3 AND TIO2 [J].
BALDUCCI, G ;
GIGLI, G ;
GUIDO, M .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (04) :1909-1912
[6]   IDENTIFICATION AND STABILITY DETERMINATIONS FOR THE GASEOUS TITANIUM-OXIDE MOLECULES TI2O3 AND TI2O4 [J].
BALDUCCI, G ;
GIGLI, G ;
GUIDO, M .
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 [J].
Barnes, M ;
Merer, AJ ;
Metha, GF .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1997, 181 (01) :180-193
[8]   ON THE NATURE OF THE LOW-LYING STATES OF TIO [J].
BAUSCHLICHER, CW ;
BAGUS, PS ;
NELIN, CJ .
CHEMICAL PHYSICS LETTERS, 1983, 101 (03) :229-234
[9]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
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
1234