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Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey

机译：钨氟化物及其单电荷离子的键离解能：密度泛函研究

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The dissociation of WF6 and the related singly-charged cations and anions into the lower fluorides and fluorine atoms has been investigated theoretically using density functional theory (B3LYP) and relativistic effective core potentials, with estimates of spin-orbit effects included using a simple model. The inclusion of spin-orbit is essential for a correct description of the thermochemistry. The total atomization energy of the neutral and anionic WF6 is reproduced to within 25 kcal/mol, but comparison of individual bond dissociation energies with available experimental data shows discrepancies of up to 10 kcal/mol. The results are nevertheless useful to help resolve discrepancies in experimental data and provide estimates of missing data.

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作者
Dyall, Kenneth G.;
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年度 1999
页码 1-24
总页数 24
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Dissociation; Tungsten fluorides; Chemical bonds; Bonding; Molecular ions; Ionization potentials; Electron affinity; Anions; Cations; Fluorine; Thermochemistry;

机译：解离;氟化钨;化学键;键合;分子离子;电离电位;电子亲和力;阴离子;阳离子;氟;热化学;

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专利

1. Bond Dissociation Energies of the Tungsten Fluorides and Their Singly Charged Ions: A Density Functional Survey [J] . Kenneth G. Dyall The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第17期

机译：氟化钨及其单电荷离子的键解离能：密度泛函调查
2. Polarized continuum model study of bond dissociation energies of the O-NO2 bond - A density functional theory study and natural bond order analysis [J] . Zhang Ruizhou, Fu Zhumu, Li Xiaohong Canadian Journal of Chemistry . 2012,第5期

机译：O-NO2键的键解离能的极化连续谱模型研究-密度泛函理论研究和自然键序分析
3. Improving the Accuracy of Density Functional Theory (DFT) Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond: Generalized Regression Neural Network Based on Grey Relational Analysis and Principal Component Analysis [J] . Hong Zhi Li, Hui Li, Ting Gao, International Journal of Molecular Sciences . 2011,第4期

机译：提高Y-NO键同质键解离能的密度泛函理论（DFT）计算的准确性：基于灰色关联分析和主成分分析的广义回归神经网络
4. Density functional theory study on bond dissociation energy of polystyrene trimer model compound [C] . Jinbao Huang, Hanxian Meng, Xiaocai Cheng International Conference on Applied Chemistry and Industrial Catalysis . 2021

机译：聚苯乙烯三聚体模型化合物结合解离能的密度泛函理论研究
5. Theoretical studies on oxidative addition of ammonia to iridium complexes and metathesis reactions of triple bonds involving tungsten, molybdenum, carbon and nitrogen employing density functional theory [D] . Chen, Shentan 2009

机译：用密度泛函理论研究氨配合物氧化成铱和涉及钨，钼，碳和氮的三键复分解反应的理论研究
6. Improving the Accuracy of Density Functional Theory (DFT) Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond: Generalized Regression Neural Network Based on Grey Relational Analysis and Principal Component Analysis [O] . Hong Zhi Li, Wei Tao, Ting Gao, 2011

机译：提高Y-NO键同质键解离能的密度泛函理论（DFT）计算的准确性：基于灰色关联分析和主成分分析的广义回归神经网络
7. Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey [O] . Dyall Kenneth G., Arnold James 1999

机译：氟化钨及其单电荷离子的键解离能：密度泛函调查

Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey

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