• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Predictions for Thermochemical Parameters for Tin-Oxygen Compounds
【24h】

Ab Initio Predictions for Thermochemical Parameters for Tin-Oxygen Compounds

机译：锡-氧化合物的热化学参数的从头算预测

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Heats of formation have been determined for the tin-oxygen compounds SnO, SnO_2, H_2SnO, and H_3SnOH by ab initio computations of reaction energies for isogyric reactions. The electronic structure methods employed include the coupled-cluster single and doubles method with a perturbative correction for connected triple substitutions [CCSD(T)] and the Brueckner doubles method with analogous corrections for triple and quadruple substitutions [BD(TQ)]. Correlation-consistent triple- and quadruple-ξ basis sets were employed in conjunction with a large-core pseudopotential and a core polarization potential for Sn, and a basis set incompleteness correction was computed from extrapolations to the infinite basis set limit. Values of 9 ± 4, 10 ± 4, 34 ± 4, and -20 ± 4 kcal mol~(-1) are proposed for ΔH_(f,0)~° for SnO, SnO_2, H_2SnO, and H_3SnOH, respectively. Polynomial fits were carried out for the heat capacity and the standard enthalpy and entropy over the 300-3100 K temperature range.
机译：锡热化合物SnO，SnO_2，H_2SnO和H_3SnOH的生成热已通过从头算计算等旋反应的反应能来确定。所采用的电子结构方法包括对连接的三重取代[CCSD（T）]进行微扰校正的耦合团簇单重和双重方法和对三重和四重取代进行类似校正的Brueckner doubles方法[BD（TQ）]。关联相关的三重和四重ξ基集与Sn的大核伪电势和磁芯极化电势结合使用，并通过外推到无限基集极限计算基集不完全校正。 SnO，SnO_2，H_2SnO和H_3SnOH的ΔH_（f，0）〜°的值分别建议为9±4、10±4、34±4和-20±4 kcal mol〜（-1）。对300-3100 K温度范围内的热容量以及标准焓和熵进行多项式拟合。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号