Theoretical study of the thermochemistry of chlorine oxyfluorides

被引：0

作者：

Sanchez, Hernan R. ^{[1
]}

Del Pla, Julian ^{[1
]}

机构：

[1] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR,UNLP CONICET,CCT La Plata, CC 962, RA-1900 La Plata, Buenos Aires, Argentina

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 663卷

关键词：

GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; CONSISTENT BASIS-SETS; ATOMS; CALCULATIONS; EFFICIENT; ENERGIES; ALUMINUM; QUALITY; BORON;

D O I：

10.1016/j.cplett.2016.09.045

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

There is a lack of experimental thermochemical values for most chlorine oxyfluorides. Previous high level theoretical, CCSD(T), results showed uncommonly large errors in the standard heats of formation calculated through the atomization method. We propose that the differences are due to unusually large contributions to energy from higher excitations within the coupled cluster framework, and we tackle the problem by using a calculation scheme based on isodesmic reactions. Our suspicions are supported by results of static correlation diagnostics. Our final recommended values are in better agreement with the experimental data available. Other thermodynamic properties are also calculated. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：16 / 20

页数：5

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