Sciences Chimiques de Rennes, UMR 6226, CNRS-Ecole Nationale Supérieure de Chimie de Rennes, Avenue du Général Leclerc, CS 50837, 35708 Rennes cedex 7, France.
Chemphyschem. 2009 Dec 21;10(18):3320-9. doi: 10.1002/cphc.200900586.
The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.
本文介绍了基于周期性密度泛函理论的方法在固态钼化合物中（95）Mo 电场梯度（EFG）和化学位移（CS）张量计算中的应用。EFG 张量的计算采用投影缀加波（PAW）方法。与采用增强平面波+局域轨道（APW+lo）方法和现有实验值的结果进行比较，表明该方法对于（95）Mo EFG 张量计算的可靠性。CS 张量采用最近开发的包含规范的赝势投影缀加波（GIPAW）方法进行计算。这是 GIPAW 方法首次应用于 4d 过渡金属原子核。详细研究了超软赝势参数、交换关联泛函和结构参数的影响。与实验结果的比较允许对该计算形式进行验证。
