NONEQUILIBRIUM SOLVATION - AN ABINITIO QUANTUM-MECHANICAL METHOD IN THE CONTINUUM CAVITY MODEL APPROXIMATION
NONEQUILIBRIUM SOLVATION - AN ABINITIO QUANTUM-MECHANICAL METHOD IN THE CONTINUUM CAVITY MODEL APPROXIMATION
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DOI：
10.1063/1.464728
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发表时间：
1993-05-01
影响因子：
4.4
通讯作者：
TOMASI, J
中科院分区：
文献类型：
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作者：
AGUILAR, MA;DELVALLE, FJO;TOMASI, J
在这里提出的静电关系所需的溶质经历突然变化的内部电荷分布的性质的量子力学评价的形式适合于执行精确的量子力学计算的溶质性质。注意以最方便的形式表示边界条件，并避免对计算程序的详细说明的进一步限制。该方法利用了极化的取向（惯性）和电子（无惯性）分量的分离，并补充了通常用于静态描述的可极化连续方法[Chem.Phys.65，239（1982）]。应用该方法的光电离和电子跃迁过程的例子示出。
The electrostatic relationships necessary for the quantum-mechanical evaluation of the properties of a solute experiencing sudden changes in its internal charge distribution are here presented in a form suitable to perform accurate quantum-mechanical calculations of the solute properties. Attention has been paid to express the boundary conditions in the most convenient form and to avoid further constraints on the elaboration of the computational procedures. The approach exploits the separation of orientational (inertial) and electronic (inertialess) components of the polarization and complements the polarizable continuum method [Chem. Phys. 65, 239 (1982)], usually employed for static descriptions. Examples of application of the method to photoionization and electronic transitions processes are shown.