Duo: A general program for calculating spectra of diatomic molecules
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http://doi.org/10.17632/wtrhr5j39j.1
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Abstract
Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schrödinger equation for the motion of the nuclei not only for the simple case of uncoupled, isolated electronic states (typical for the ground state of closed-shell diatomics) but also for the general case of an arbitrary number and type of couplings between electronic states (typical for open-shell diatomics and excited states). Possible couplings incl...
Title of program: DUO
Catalogue Id: AEZJ_v1_0
Nature of problem
Solving the Schrödinger equation for the nuclear motion of a diatomic molecule with an arbitrary number and type of couplings between electronic states.
Versions of this program held in the CPC repository in Mendeley Data
AEZJ_v1_0; DUO; 10.1016/j.cpc.2015.12.021
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
摘要
Duo是一款通用且用户友好的程序，用于计算双原子分子的旋转、转动和转动-振动光谱。Duo不仅求解核运动中的薛定谔方程，适用于未耦合的孤立电子态的简单情况（如闭合壳层双原子分子的基态），而且适用于电子态之间任意数量和类型的耦合的一般情况（如开壳层双原子分子和激发态）。可能的耦合包括...
程序名称：DUO
目录编号：AEZJ_v1_0
问题性质
求解具有电子态之间任意数量和类型耦合的双原子分子核运动的薛定谔方程。
此程序版本存放在Mendeley Data的CPC程序库中
AEZJ_v1_0; DUO; 10.1016/j.cpc.2015.12.021
该程序已从贝尔法斯特女王大学（1969-2018）持有的CPC程序库中导入。
提供机构：
Mendeley Data
