Csontos, József and Rolik, Zoltán and Das, Sanghamitra and Kállay, Mihály (2010) High-Accuracy Thermochemistry of Atmospherically Important Fluorinated and Chlorinated Methane Derivatives. JOURNAL OF PHYSICAL CHEMISTRY A, 114 (50). pp. 13093-13103. ISSN 1089-5639
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Abstract
High-precision quantum chemical calculations have been performed for atmospherically important halomethane derivatives including CF, CF3, CHF2, CH2F, CF2, CF4, CHF, CHF3, CH3F, CH2F2, CCl, CCl3, CHCl2, CH2Cl, CCl2, CCl4, CHCl, CHCl3, CH3Cl, CH2Cl2, CHFCl, CF2Cl, CFCl2, CFCl, CFCl3, CF2Cl2, CF3Cl, CHFCl2, CHF2Cl, 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.
Item Type: | Article |
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Uncontrolled Keywords: | MODEL CHEMISTRY; EQUILIBRIUM STRUCTURES; 2ND DERIVATIVES; GAS-PHASE; COUPLED-CLUSTER THEORY; HALOGEN-SUBSTITUTED METHYL; GAUSSIAN-BASIS SETS; AB-INITIO THERMOCHEMISTRY; BOND-DISSOCIATION ENERGIES; CORRELATED MOLECULAR CALCULATIONS |
Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
SWORD Depositor: | MTMT SWORD |
Depositing User: | MTMT SWORD |
Date Deposited: | 23 Aug 2017 14:10 |
Last Modified: | 23 Aug 2017 14:10 |
URI: | http://real.mtak.hu/id/eprint/60504 |
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