Kinetic energy operators in linearized internal coordinates.
Kinetic energy operators in linearized internal coordinates.
复制标题
线性内坐标中的动能算子。
DOI：
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发表时间：
2008
影响因子：
4.4
通讯作者：
J. Pesonen
中科院分区：
文献类型：
--
作者：
J. Pesonen
通常用精确的动能算符和尽可能精确的势来描述分子振动。它已成为一个标准的方法来表达曲线内部位移坐标的哈密顿量，因为他们提供了一个简单的和物理的图片振动运动，包括大幅度的变化的形状。在旧的分子振动的简正模模型中，原子核被认为是围绕参考组态无限小地振动，分子的形状是使用真实的几何定义的内部位移坐标的线性近似来描述的。人们自然会问这两种方法是如何联系在一起的。在这项工作中，我提出了一个通用而实用的方法来获得曲线位移坐标作为其线性化对应物的闭合函数，反之亦然。与传统的幂级数方法相比，显式地考虑了体框依赖性，并且该关系对任何坐标值都有效。本方法还允许一个容易地获得精确的动能运营商在线性化的形状坐标。
It is customary to describe molecular vibrations using as exact kinetic energy operators and as accurate potentials as possible. It has become a standard approach to express Hamiltonians in curvilinear internal displacement coordinates, because they offer a simple and physical picture of vibrational motions, including large amplitude changes in the shape. In the older normal mode model of molecular vibrations, the nuclei are thought to vibrate infinitesimally about the reference configuration, and the shape of the molecule is described using linearized approximations of the true geometrically defined internal displacement coordinates. It is natural to ask how the two approaches are related. In this work, I present a general yet practical way to obtain curvilinear displacement coordinates as closed function of their linearized counterparts, and vice versa. In contrast to the conventional power series approach, the body-frame dependency is explicitly taken into account, and the relations are valid for any value of the coordinates. The present approach also allows one to obtain easily exact kinetic energy operators in linearized shape coordinates.
影响因子：
5.6
作者：
Chacón, P;Tama, F;Wriggers, W
通讯作者：
Wriggers, W