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首页> 外文期刊>The Journal of Chemical Physics >Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations
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Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations

机译：常规相对论近似中的分子密度泛函计算：方法，在造币金属双原子，氢化物，氟化物和氯化物中的应用，以及与一阶相对论计算的比较

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The application of the zeroth-order regular relativistic approximation (ZORA) for molecular density functional calculations is investigated. By introducing a model potential to construct the kinetic energy operator, stationarity of the energy with respect to orbital variations is gained and most problems connected with gauge dependence of the regular approximation are eliminated. The formulation of a geometry gradient is greatly facilitated using this formalism. Calculations for the coinage metal hydrides (Cu-2, Ag-2, Au-2) as well as for the homonuclear (Cu-2, Ag-2, Au-2 and heteronuclear (CuAg, CuAu, AgAu) diatomics show that the results of ZORA calculations within the electrostatic shift approximation, as introduced by van Lenthe and co-workers, can be duplicated using the simpler scheme proposed in this work. Results for the coinage metal fluorides (CuF, AgF, AuF) and chlorides (CuCl, AgC1, AuCl) are presented as well. First-order relativistic calculations have been performed for all systems to assess the applicability of leading-order relativistic perturbation theory. (C) 1998 American Institute of Physics. [References: 44]
机译：研究了零阶正则相对论（ZORA）在分子密度泛函计算中的应用。通过引入模型势来构造动能算子，获得了能量相对于轨道变化的平稳性，并且消除了与正则逼近的轨距相关性的大多数问题。使用这种形式主义极大地促进了几何梯度的制定。对造币金属氢化物（Cu-2，Ag-2，Au-2）以及同核（Cu-2，Ag-2，Au-2和异核（CuAg，CuAu，AgAu））的计算表明范·伦特（van Lenthe）和他的同事们介绍的在静电位移近似内的ZORA计算结果可以用这项工作中提出的更简单的方案来重复。还介绍了AgC1，AuCl），已对所有系统进行了一阶相对论计算，以评估前导相对论摄动理论的适用性（C）1998年美国物理研究所[参考文献：44]

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