Thermodynamic properties of chloroacetylene, dichloroacetylene, ethynyl radical, and chloroethynyl radical

Document Type

Article

Publication Date

8-26-2002

Abstract

Gas-phase ΔHf2980 of CH≡CCl, CCl≡CCl, CH≡C•, and CCl≡C• are computed by QCISD(T)/6-31+G(d'), CBS-Q, CCSD(T)/6-311++G(3df,2p), and G3 methods based on B3LYP/6-311+G(d,p) and MP2(Full)/6-311+G(2d,2p) geometries, CBS-APNO is also used for CH≡C•. B3LYP and MP2(Full) structures result in similar energies for C2H2, C2HCl and C2Cl2. ΔHf2980 of C2H• from B3LYP geometry is close to CBS-APNO but 2 kcal/mol below MP2(Full); the CBS-APNO result is recommended. MP2(Full) structure results in lower energies for C2Cl•. MP2(FC) geometries give results within 0.05 kcal/mol of MP2(Full). Recommended ΔHf2980 are 54.54 ± 0.17, 53.80(+2/-5), 53.89 ±4.78, 135.89 ± 1.81, 135.66 ± 6.24 kcal/mol for C2H2, C2HCl, C2Cl2, C2H•, C2Cl•, respectively. S2980 and Cp0(T) are calculated. © 2002 Elsevier Science B.V. All rights reserved.

Identifier

0037179452 (Scopus)

Publication Title

Chemical Physics Letters

External Full Text Location

https://doi.org/10.1016/S0009-2614(02)01037-0

ISSN

00092614

First Page

445

Last Page

452

Issue

5-6

Volume

362

This document is currently not available here.

Share

COinS