4-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation : Theory , Implementation and Application to the Group 16 Dihydrides H 2
4-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation : Theory , Implementation and Application to the Group 16 Dihydrides H 2
复制标题
溶剂化极化连续体模型溶液中的四分量相对论计算: 16族二氢化物H 2 的理论、实现和应用
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
T. Saue
中科院分区：
文献类型：
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作者：
Roberto Di Remigio;Radovan Bast;L. Frediani;T. Saue
我们提出了在溶剂化的可极化连续介质模型 (PCM) 框架内描述的分子溶质的 4 分量相对论自洽场 (SCF) 理论公式。还导出了 4 分量 PCM-SCF 状态的线性响应函数，以及对一阶响应方程的附加贡献的显式形式。这种 4 组件 PCMSCF 模型的实现（在 DIRAC 程序包的开发版本中执行）已被记录。我们特别介绍了新开发的应用程序编程接口 (API) PCMSolver，用于 DIRAC 的实际实现。为了证明该方法的适用性，我们提出并分析了 16 族二氢化物 H2X（X = O、S、Se、Te、Po）的几何形状、电偶极矩和静态电偶极极化率的溶剂化效应计算。
We present a formulation of 4-component relativistic self-consistent field (SCF) theory for a molecular solute described within the framework of the polarizable continuum model (PCM) for solvation. The linear response function for a 4-component PCM-SCF state is also derived, as well as the explicit form of the additional contributions to the first-order response equations. The implementation of such a 4-component PCMSCF model, as carried out in a development version of the DIRAC program package, is documented. In particular, we present the newly developed application programming interface (API) PCMSolver used in the actual implementation with DIRAC. To demonstrate the applicability of the approach we present and analyze calculations of solvation effects on the geometries, electric dipole moments and static electric dipole polarizabilities for the group 16 dihydrides H2X (X = O, S, Se, Te, Po).
影响因子：
5.5
作者：
Wheeler, Steven E.;Houk, K. N.
通讯作者：
Houk, K. N.