High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives

Csontos J.; Rolik Z.; Das S.; Kállay M.

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High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives

机译：大气中重要的氟化和氯化甲烷衍生物的高精度热化学

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High-precision quantum chemical calculations have been performed for atmospherically important halomethane derivatives including CF, CF3, CHF2, CH2F, CF2, CF4, CHF, CHF 3, CH3F, CH2F2, CCl, CCl 3, CHCl2, CH2Cl, CCl2, CCl 4, CHCl, CHCl3, CH3Cl, CH2Cl 2, CHFCl, CF2Cl, CFCl2, CFCl, CFCl3, CF2Cl2, CF3Cl, CHFCl2, CHF 2Cl, and CH2FCl. Theoretical estimates for the standard enthalpy of formation at 0 and 298.15 K as well as for the entropy at 298.15 K are presented. The determined values are mostly within the experimental uncertainty where accurate experimental results are available, while for the majority of the considered heat of formation and entropy values the present results represent the best available estimates.

机译：已对大气中重要的卤代甲烷衍生物进行了高精度的量子化学计算，包括CF，CF3，CHF2，CH2F，CF2，CF4，CHF，CHF 3，CH3F，CH2F2，CCl，CCl 3，CHCl2，CH2Cl，CCl2，CCl 4， CHCl，CHCl3，CH3Cl，CH2Cl 2，CHFCl，CF2Cl，CFCl2，CFCl，CFCl3，CF2Cl2，CF3Cl，CHFCl2，CHF 2Cl和CH2FCl。给出了在0和298.15 K时的标准形成焓以及在298.15 K时的熵的理论估计。所确定的值主要在可获得准确实验结果的实验不确定性范围内，而对于大多数考虑的地层热和熵值，当前结果代表了最佳的可用估计值。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第50期|共11页
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Csontos J.; Rolik Z.; Das S.; Kállay M.;
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1. High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives [J] . Csontos J., Rolik Z., Das S., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第50期

机译：大气中重要的氟化和氯化甲烷衍生物的高精度热化学
2. High-accuracy theoretical thermochemistry of atmospherically important nitrogen oxide derivatives [J] . Szakács P., Csontos J., Das S., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第14期

机译：大气上重要的氮氧化物衍生物的高精度理论热化学
3. Synthesis and IR Spectroscopic Characterization of Fluorinated Graphite Intercalation Compounds with Chlorinated Derivatives of Methane and Ethane [J] . D. V. Pinakov, N. I. Alferova, G. N. Chekhova Inorganic materials . 2012,第11期

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4. Treatability of Chlorinated Ethenes, Ethanes, and Methanes with ISCO and ISCR(ABSTRACT) [C] . Marc Carver, Richard A. Brown International Conference on Remediation of Chlorinated and Recalcitrant Compounds . 2012

机译：用ISCO和ISCR（摘要）的氯化醚，乙醇和甲烷的处理
5. Mixtures of fluorinated ether and sulfur derivatives as chlorodifluoromethane (R-22) alternatives. [D] . Kul, Ismail. 2001

机译：氟化醚和硫衍生物的混合物，作为氯二氟甲烷（R-22）的替代品。
6. Inhibition of Methane Oxidation by Methylococcus capsulatus with Hydrochlorofluorocarbons and Fluorinated Methanes [O] . L. J. Matheson, L. L. Jahnke, R. S. Oremland 1997

机译：含氢氯氟烃和氟化甲烷的甲烷球菌对甲烷氧化的抑制作用
7. Adsorption of Fluorinated Methane Derivatives at the Surface of Ice under Tropospheric Conditions, As Seen from Grand Canonical Monte Carlo Simulations [O] . Sumi Ildikó Katalin, Fábián Balázs, Picaud Sylvain, 2016

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8. Internal Energy Relaxation in Methane and its Chlorinated Derivatives. Volume II [R] . Gallagher, R. J., Fenn, J. B. 1978

机译：甲烷及其氯化衍生物的内能弛豫。第二卷

High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives

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