• 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 >Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO~(2+) Complexes
【24h】

Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO~(2+) Complexes

机译：VO〜（2+）配合物电子顺磁共振参数的密度泛函理论计算

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

Density functional theory calculations of electron paramagnetic resonance (EPR) parameters, such as electronic g tensors and metal hyperfine interaction (A) tensors, have been completed for a series of VO~(2+) complexes. g tensors were calculated with the zeroth-order regular approximation (ZORA) for relativistic effects as incorporated into the Amsterdam Density Functional (ADF) program. The A tensors were calculated by relativistic and nonrelativistic methods as implemented in ADF and Gaussian98 programs, respectively. The best overall agreement with experimental A values was obtained with the nonrelativistic method and the half-and-half hybrid functionals, such as BHPW91, BHP86, and BHLYP. The isotropic A values (A_(iso)) calculated nonrelativistically with the BHPW91 functional deviated by about 10% from the experimental A_(iso) values. The A_(iso) values calculated with the relativistic effects and pure generalized gradient correction (GGA) functionals, such as BP86, deviated systematically by approximately 40% compared to the experimental A_(iso) values. The difference in performance of the two methods for these complexes is attributed to the improved performance of hybrid functionals for treating core shell spin polarization. The calculation of the anisotropic or dipolar hyperfine interactions, A_D, was less sensitive to the choice of functional, and therefore, the relativistic and nonrelativistic calculations of A_D exhibited comparable accuracy.
机译：对于一系列VO〜（2+）配合物，已经完成了电子顺磁共振（EPR）参数（例如电子g张量和金属超精细相互作用（A）张量）的密度泛函理论计算。使用相对密度效应的零阶正则逼近（ZORA）计算g张量，并将其纳入阿姆斯特丹密度函数（ADF）程序。通过分别在ADF和Gaussian98程序中实现的相对论和非相对论方法来计算A张量。使用非相对论方法和半混合功能（例如BHPW91，BHP86和BHLYP）可获得与实验A值最佳的总体一致性。各向同性的A值（A_（iso））非相对论性地计算出，BHPW91的功能与实验的A_（iso）值相差约10％。与实验性A_（iso）值相比，利用相对论效应和纯广义梯度校正（G​​GA）功能（例如BP86）计算出的A_（iso）值系统地偏离了大约40％。两种方法对这些配合物的性能差异归因于杂化功能处理核壳自旋极化的性能提高。各向异性或偶极超精细相互作用的计算A_D对功能的选择不太敏感，因此A_D的相对论和非相对论计算显示出相当的准确性。

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