High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives |
| |
Authors: | Csontos József Rolik Zoltán Das Sanghamitra Kállay Mihály |
| |
Institution: | Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, Budapest P. O. Box 91, H-1521 Hungary. jcsontos@mail.bme.hu |
| |
Abstract: | High-precision quantum chemical calculations have been performed for atmospherically important halomethane derivatives including CF, CF(3), CHF(2), CH(2)F, CF(2), CF(4), CHF, CHF(3), CH(3)F, CH(2)F(2), CCl, CCl(3), CHCl(2), CH(2)Cl, CCl(2), CCl(4), CHCl, CHCl(3), CH(3)Cl, CH(2)Cl(2), CHFCl, CF(2)Cl, CFCl(2), CFCl, CFCl(3), CF(2)Cl(2), CF(3)Cl, CHFCl(2), CHF(2)Cl, and CH(2)FCl. 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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|