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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Evaluation of the Difference in the Rate Coefficients of F-2 + NOx (x=1 or 2) - F + FNOx by the Stereochemical Arrangement Using the Density Functional Theory

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Evaluation of the Difference in the Rate Coefficients of F-2 + NOx (x=1 or 2) - F + FNOx by the Stereochemical Arrangement Using the Density Functional Theory

机译：利用密度泛函理论通过立体化学排列评估F-2 + NOx（x = 1或2）-> F + FNOx的速率系数差异

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第8期|共7页
作者
Tajima Satomi; Hayashi Toshio; Hori Masaru;
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1. Evaluation of the Difference in the Rate Coefficients of F-2 + NOx (x=1 or 2) - F + FNOx by the Stereochemical Arrangement Using the Density Functional Theory [J] . Tajima Satomi, Hayashi Toshio, Hori Masaru The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第8期

机译：利用密度泛函理论通过立体化学排列评估F-2 + NOx（x = 1或2）-> F + FNOx的速率系数差异
2. Description of ligand field splitting in terms of density functional theory: Calculations of the split levels of the F-2(5/2) and F-2(7/2) subterms in CeO and CeF under the weak field coupling scheme [J] . Dai DD., Ren J., Whangbo MH., The Journal of Chemical Physics . 1998,第9期

机译：用密度泛函理论描述配体场分裂：弱场耦合方案下CeO和CeF中F-2（5/2）和F-2（7/2）子项分裂能级的计算
3. Rate Coefficients of the Cl ~+ CH_3C(O)OCH_3 → HCl ~+ CH_3C(O)OCH_2 Reaction at Different Temperatures Calculated by Transition-State Theory with ab Initio and Density Functional Theory Reaction Paths [J] . Ronald Chow, Maggie Ng, Daniel K. W. Mok, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第11期

机译：过渡态理论从头算和密度泛函理论计算出Cl〜+ CH_3C（O）OCH_3→HCl〜+ CH_3C（O）OCH_2反应的速率系数
4. Adsorption Mechanism of Carbon Monoxide on PtRu and PtRuMo Surfaces in the Density Functional Theory Perspective [C] . Wahyu Tri Cahyanto International Conference on Advanced Materials Science and Technology . 2014

机译：密度泛函理论视角下帕鲁和Ptrumo表面的一氧化碳的吸附机理
5. Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter. [D] . Pribram-Jones, Aurora. 2015

机译：热密度泛函理论，整体密度泛函理论和温暖致密物质的潜在泛函理论。
6. Inaugural Article: Accurate van der Waals coefficients from density functional theory [O] . Jianmin Tao, John P. Perdew, Adrienn Ruzsinszky 2012

机译：就职文章：密度泛函理论的准确范德华系数
7. Rate coefficients of the Cl + CH3C(O)OCH3 → HCl + CH3C(O)OCH2 reaction at different temperatures calculated by transition-state theory with ab initio and density functional theory reaction paths [O] . Chow R, Ng M, Mok DKW, 2014

机译：通过从头算和密度泛函理论反应路径的过渡态理论计算得出不同温度下Cl + CH3C（O）OCH3→HCl + CH3C（O）OCH2反应的速率系数

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