Diatomic-py: A Python module for calculating the rotational and hyperfine structure of 1S molecules
Diatomic-py: A Python module for calculating the rotational and hyperfine structure of 1S molecules
复制标题
Diatomic-py：用于计算 1S 分子旋转和超精细结构的 Python 模块
DOI：
10.1016/j.cpc.2022.108512
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发表时间：
2023
影响因子：
6.3
通讯作者：
Blackmore J
中科院分区：
文献类型：
--
作者：
Blackmore J
我们提出了一个计算机程序来计算在直流电场、直流磁场和非共振光场存在下Σ 1双原子分子的量子转动能级和超精细能级。我们的程序适用于正在进行的最先进的超冷分子气体实验中使用的双碱分子。我们包括用于计算空间固定电偶极矩，磁矩和跃迁偶极矩的函数。程序摘要程序标题：Diatomic-Py CPC库程序文件链接：https：//doi。org/10.17632/3yfxnh5bn5。1开发者仓库链接：https：//doi。org/10.5281/zenodo。6632148许可条款：BSD 3-clause编程语言：Python≥ 3.7问题性质：在直流磁场、直流电场和非共振激光场存在下，计算β 1分子的旋转和超精细结构。求解方法：在非耦合基组上构造哈密顿量的矩阵表示。本征态和本征能量计算的数值对角化的哈密顿量。额外的评论包括限制和不寻常的功能：仅限于计算斯塔克和塞曼位移与同轴电场和磁场。
We present a computer program to calculate the quantised rotational and hyperfine energy levels of Σ 1 diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to the bialkali molecules used in ongoing state-of-the-art experiments with ultracold molecular gases. We include functions for the calculation of space-fixed electric dipole moments, magnetic moments and transition dipole moments. Program summary Program Title: Diatomic-Py CPC Library link to program files: https://doi. org/10.17632/3yfxnh5bn5. 1 Developer's repository link: https://doi. org/10.5281/zenodo. 6632148 Licensing provisions: BSD 3-clause Programming language: Python≥ 3.7 Nature of problem: Calculation of the rotational and hyperfine structure of Σ 1 molecules in the presence of dc magnetic, dc electric, and off-resonant laser fields. Solution method: A matrix representation of the Hamiltonian is constructed in the uncoupled basis set. Eigenstates and eigenenergies are calculated by numerical diagonalization of the Hamiltonian. Additional comments including restrictions and unusual features: Restricted to calculating the Stark and Zeeman shifts with co-axial electric and magnetic fields.