Symmetry-adapted polynomial basis for global potential energy surfaces-applications to XY4 molecules
Symmetry-adapted polynomial basis for global potential energy surfaces-applications to XY4 molecules
复制标题
全局势能面的对称自适应多项式基 - 在 XY4 分子中的应用
DOI：
10.1007/s10910-008-9354-y
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发表时间：
2008
影响因子：
1.7
通讯作者：
F. Patras
中科院分区：
文献类型：
--
作者：
P. Cassam;F. Patras
量子化学中使用的核势能面继承了整个分子系统的对称性，因此在核排列-平移-旋转-反转基团的作用下是不变性的。我们可以从理论上和数值上利用这一特性。这篇文章是Schmelzer和Murrell以及Collins和Parsons在这个主题上的作品的延伸。给出了一种获得全局PES的对称适应多项式基的简化方法，并给出了使问题易于计算的算法配方。对XY4型分子进行了详细的说明，给出了分子全对称群下不变多项式代数的完整描述。
The nuclear potential energy surfaces (PES) used in quantum chemistry inherit the symmetry of the whole molecular system, and are therefore invariant under the action of the nuclear permutation-translation-rotation-inversion group. One can take advantage of this property, both theoretically and numerically. The present article is the prolongation of the works of Schmelzer and Murrell and of Collins and Parsons on the subject. It presents a simplified technique to obtain symmetry-adapted polynomial basis for global PES, together with algorithmic recipes that make the problem computationally tractable. The method is illustrated in detail on XY4 type of molecules for which a full description of the algebra of invariant polynomials under the full symmetry group of the molecule is given.