Ab Initio Molecular Orbital Study of TiH_2O and TiH_3OH

Takako Kudo; Mark S. Gordon

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Molecular Orbital Study of TiH_2O and TiH_3OH

【24h】

Ab Initio Molecular Orbital Study of TiH_2O and TiH_3OH

机译：TiH_2O和TiH_3OH的从头算分子轨道研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Ab initio electronic structure calculations are reported for TiH_2O and TiH_3OH, the simplest prototypical molecules containing Ti=O and Ti-O bonds, respectively, with particular focus on the unimolecular decomposition mechanisms of TiH_3OH and the isomerization of TiH_2O. The equilibrium structures in the ground and lowest excited states and the potential energy surfaces for various unimolecular decomposition reactions are investigated, with the effects of electron correlation included. At the highest levels of theory (multiconfigurational wave functions augmented by second-order perturbation theory), singlet TiH_2O is predicted to be global minimum on its potential energy surface, and TiH_3OH is predicted to be stable to unimolecular decomposition.

机译：据报道，TiH_2O和TiH_3OH是最简单的原型分子，分别含有Ti = O和Ti-O键，从头算电子结构计算，尤其着眼于TiH_3OH的单分子分解机理和TiH_2O的异构化。研究了各种单分子分解反应的基态和最低激发态的平衡结构以及势能面，其中包括电子相关性的影响。在最高理论水平（通过二阶扰动理论增强多配置波函数）下，单峰TiH_2O预计在其势能表面上为全局最小值，而TiH_3OH预计对单分子分解稳定。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第35期|共6页
作者
Takako Kudo; Mark S. Gordon;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Ab Initio Molecular Orbital Study of TiH_2O and TiH_3OH [J] . Takako Kudo, Mark S. Gordon The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第35期

机译：TiH_2O和TiH_3OH的从头算分子轨道研究
2. An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: Implications for the parameterization of molecular mechanics force fields [J] . Liu Z., Teslja A., Pophristic V. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2011,第9期

机译：分子内氢键在邻位取代的芳基酰胺中的从头算分子轨道研究：对分子力学力场参数化的启示
3. Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid X receptor and its coactivator; Part II: Influence of mutations in transcriptional activation function 2 activating domain core on the molecular interactio [J] . Ito M, Fukuzawa K, Mochizuki Y, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第10期

机译：配体类维生素A X受体与其共激活剂之间分子相互作用的从头算片段分子轨道研究;第二部分：转录激活功能2激活域核心中的突变对分子相互作用的影响
4. Molecular And Electronic Structure Of 1-Naphtol : Ab Initio Molecular Orbital And Density Functional Study [C] . G. Raja, K. Saravanan, S. Sivakumar International Conference on Mechanical and Aerospace Engineering . 2012

机译：1-anaphtol的分子和电子结构：AB Initio分子轨道和密度功能研究
5. Semi-empirical molecular orbital methods and ab initio calculations in dye chemistry: Computational studies towards the design and synthesis of organic pigments. [D] . El-Shafei, Ahmed. 2003

机译：染料化学中的半经验分子轨道方法和从头计算：针对有机颜料设计和合成的计算研究。
6. Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study [O] . Sundaram Arulmozhiraja, Naoya Matsuo, Erika Ishitsubo, -1

机译：二肽基肽酶IV（DPP-4）与抗糖尿病药物的比较结合分析-从头算片段分子轨道研究
7. Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II: Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions [O] . -1

机译：AB初始片段分子轨道轨道研究分子相互作用与其共同诱导剂;第II部分：转录激活函数2对分子相互作用激活畴内核的影响
8. Length-Dependence of Intramolecular Electron Transfer in Sigma-Bonded Rigid Molecular Rods: An ab initio Molecular Orbital Study [R] . Pati, R. , Karna, S. P. 2002

机译：西格玛键合刚性分子棒中分子内电子转移的长度依赖性：从头算分子轨道研究

Ab Initio Molecular Orbital Study of TiH_2O and TiH_3OH

摘要

著录项

相似文献

相关主题

期刊订阅