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程序套件能够计算旋转和振动三原子分子的能量级、波函数，并在适当的情况下，计算偶极跃迁矩和光谱。必须提供势能，并在必要时，偶极表面。程序采用精确的（在Born-Oppenheimer近似内）哈密顿量，提供基于两个距离和夹角的多种固连内部坐标系的选项，并采用正交基函数展开...
程序名称：SPECTRA
目录编号：ABLAV2_0 [ACNB]
问题性质
SPECTRA程序能够生成随温度变化的合成、频率排序的发射或吸收光谱。可以生成高斯线形和混合线。如果提供了计算配分函数所需的数据，则可以计算绝对强度。
Mendeley数据中 CPC 存储库中此程序的版本
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
此程序已从贝尔法斯特女王大学（1969-2019）持有的 CPC 程序库中导入。