• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature >The error due to neglecting the core spin-orbit splitting in valence ZORA calculations with frozen core approximation and its elimination
【24h】

The error due to neglecting the core spin-orbit splitting in valence ZORA calculations with frozen core approximation and its elimination

机译：在冻结核近似的化合价ZORA计算中忽略了核自旋轨道分裂而导致的误差及其消除

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

In valence zeroth-order regular approximation (ZORA) calculations with frozen core approximation, when the basis set optimized to the related scalar relativistic ZORA calculations is used, neglecting the core spin-orbit splitting may result in additional basis set truncation errors. It is found that the error is negligible for most elements except the 6p-block elements. When the basis set is extended by a p-type STO function put on the 6p element atoms with the ζ value proper to 5p_(1/2) orbitals, the error can be reduced to be negligible. The calculated atomic properties related to valence orbitals can be improved greatly by use of this extended basis set. The frozen core approximation calculations of some molecules containing Tl, Pb and Bi with closed shells show that neglecting the core spin-orbit splitting only slightly affects the calculated bond lengths and bond energies, and the calculated molecular property can also be improved slightly by use of the extended basis sets.
机译：在具有冻结核心近似的化合价零阶正则近似（ZORA）计算中，当使用针对相关标量相对论ZORA计算优化的基集时，忽略核心自旋轨道分裂可能会导致其他基集截断误差。发现该错误对于除6p块元素之外的大多数元素都可以忽略不计。当通过在ζ值适合5p_（1/2）轨道的6p元素原子上放置p型STO函数扩展基集时，可以将误差减小到可以忽略的程度。通过使用此扩展的基础集，可以大大提高与价轨道有关的计算原子特性。对一些具有封闭壳的Tl，Pb和Bi分子的冻结核近似计算表明，忽略核自旋轨道分裂只会对计算的键长和键能产生轻微影响，并且使用扩展基础集。

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