期刊
CHEMPHYSCHEM
卷 4, 期 7, 页码 725-731出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200300635
关键词
calorimetry; density functional calculations; mercury carbodiimide; mercury cyanamide; post-Hartree-Fock; total-energy calculations
Calorimetric dissolution measurements of the solid compounds mercury carbodiimide HgNCN() and mercury cyanamide HgNCN() in aqueous HCl that targeted at their thermochemical stabilities show the cyanamide species HgNCN(i) to be the more stable phase in terms of both enthalpy and Gibbs energy with an enthalpy difference of 2-3 kJ mol(-1). While the stability ranking of HgNCN() and HgNCN() thus perfectly matches Pearson's HSAB concept, quantum-chemical stability predictions using common parametrizations of density functional theory appear to be fundamentally flawed. An analysis of the error is attempted on the basis of correlated wave functions for related molecules.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据