Triatom: programs for the calculation of ro-vibrational spectra of triatomic molecules

Abstract
The TRIATOM program suite calculates energy levels, wavefunctions, and where appropriate, dipole transition moments and spectra, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of several body-fixed, internal coordinate systems based on two distances and an included angle and employ basis function expansions of orthogonal po...

Title of program: SPECTRA
Catalogue Id: ABLA_v2_0 [ACNB]

Nature of problem
SPECTRA generates synthetic, frequency ordered, emission or absorption spectra as a function of temperature. Gaussian line profiles and blended lines can be generated. Absolute intensities can be calculated if the necessary data to calculate the partition function is supplied.

Versions of this program held in the CPC repository in Mendeley Data
abla_v1_0; SPECTRA; 10.1016/0010-4655(89)90074-X
abla_v2_0; SPECTRA; 10.1016/0010-4655(93)90048-H
abla_v3_0; SPECTRA; 10.1016/j.cpc.2003.10.003

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

摘要
TRIATOM程序套件可针对转动-振动三原子分子，计算其能级、波函数，以及适用情况下的偶极跃迁矩与光谱。需提供势能面，必要时还需提供偶极面。该程序采用玻恩-奥本海默近似(Born-Oppenheimer approximation)下的精确哈密顿量，提供多种基于两个距离与一个夹角的体固内坐标系选择，并采用正交基函数展开（原文后续内容未完整给出）。

程序名称：SPECTRA
目录编号：ABLA_v2_0 [ACNB]

问题概述
SPECTRA可生成随温度变化的、按频率排序的合成发射光谱或吸收光谱，支持生成高斯线型与混叠谱线。若提供计算配分函数所需的必要数据，还可计算光谱绝对强度。

Mendeley数据平台CPC仓库中收录的该程序版本：
abla_v1_0; SPECTRA; 10.1016/0010-4655(89)90074-X
abla_v2_0; SPECTRA; 10.1016/0010-4655(93)90048-H
abla_v3_0; SPECTRA; 10.1016/j.cpc.2003.10.003

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）。