Orthogonal generalized Jacobi coordinates for N-body systems

Abstract
A FORTRAN-77 program is presented which produces generalized Jacobi vectors (GJV) for N-body systems (in this case molecules, N < 15). Specifically, the program converts scalar distance-angle source coordinates to the corresponding quantities for GJV defined in a variety of ways, in particular those ways reflecting symmetry.

Title of program: GJVGEN
Catalogue Id: ABJJ_v1_0

Nature of problem
Removal of the centre of mass motion for any N-body system leaves the internal motion described by a series of vectors which are nonorthogonal in the configuration space describing relative motion. It is advantageous to define new vectors (GJV) which are orthogonal. Such orthogonalization can be achieved in a wide variety of ways. In quantum mechanical applications, it is especially valuable to define GJV reflecting system symmetry. Such coordinates lead to simplifications of the resultant Hamil ...

Versions of this program held in the CPC repository in Mendeley Data
ABJJ_v1_0; GJVGEN; 10.1016/0010-4655(89)90138-0

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

### 摘要
本文提出一款FORTRAN-77程序，可针对N体系统（N-body system，本文应用场景为粒子数N<15的分子）生成广义雅可比矢量（generalized Jacobi vectors, GJV）。具体而言，该程序可将标量距离角源坐标转换为多种定义形式下的广义雅可比矢量对应物理量，其中尤其涵盖反映系统对称性的定义方式。

程序名称：GJVGEN
目录编号：ABJJ_v1_0

#### 问题本质
对任意N体系统移除质心运动后，其内部运动可由相对运动构型空间中一系列非正交矢量描述。定义正交的新矢量（即GJV）具有显著优势。此类正交化过程可通过多种途径实现。在量子力学应用中，定义反映系统对称性的GJV具有特殊价值，此类坐标可简化最终哈密顿量的相关形式（原文此处存在截断）。

本程序收录于Mendeley数据中的CPC程序库版本：ABJJ_v1_0; GJVGEN; 10.1016/0010-4655(89)90138-0

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018）