ASYTOP - A program for detailed analysis of gas phase magnetic resonance spectra of asymmetric top molecules

Title of program: ASYTOP
Catalogue Id: ACDD_v1_0

Nature of problem
The rovibrational energy levels of an asymmetric top free radical are the eigenvalues of the effective molecular Hamiltonian operator for the electronic state in question. The matrix of the model Hamiltonian is constructed in a fully coupled, parity conserving basis and brought to diagonal form. The relevant eigenvalues and vectors are selected, and transition frequencies and electric dipole intensities calculated as a function of an applied magnetic field.

Versions of this program held in the CPC repository in Mendeley Data
ACDD_v1_0; ASYTOP; 10.1016/0010-4655(84)90164-4

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

程序名称：ASYTOP
目录编号：ACDD_v1_0

研究问题本质
不对称陀螺自由基（asymmetric top free radical）的振转能级（rovibrational energy levels），即为待研究电子态下有效分子哈密顿算符（effective molecular Hamiltonian operator）的本征值。该模型哈密顿矩阵以完全耦合、宇称守恒（parity conserving）的基组构建并完成对角化。选取相关本征值与本征矢后，可基于外加磁场计算跃迁频率与电偶极跃迁强度（electric dipole intensities）。

存放在门德列耶夫数据（Mendeley Data）平台的CPC库中的该程序版本：ACDD_v1_0; ASYTOP; 10.1016/0010-4655(84)90164-4

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）