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双原子分子的约化径向电四极矩函数

Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules.

作者信息

Špirko Vladimír

机构信息

Institute of Organic Chemistry and Biochemistry, p.r.i., Czech Academy of Sciences, Flemingovo nám. 2 Prague 6, Praha 166 10, Czechia.

出版信息

J Chem Theory Comput. 2024 Dec 24;20(24):11005-11012. doi: 10.1021/acs.jctc.4c01410. Epub 2024 Dec 10.

DOI:10.1021/acs.jctc.4c01410
PMID:39659033
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11672666/
Abstract

The prospect of constructing global electric quadrupole moment functions (EQMFs) of diatomic molecules by morphing their theoretical approximants within the framework of the reduced radial curve (RRC) approach is explored by performing model calculations for the ground electronic states of H and HF. The reduced quadrupole moment curves probed, constructed for a set of differently accurate theoretical EQMFs, coincide with their best many-parameter analytic counterparts so closely that they can be used as their accurate few-parameter representations. No other such functional representation is available in the literature.

摘要

通过对H和HF基态进行模型计算，探讨了在约化径向曲线（RRC）方法框架内，通过对双原子分子的理论近似进行变形来构建其全局电四极矩函数（EQMF）的前景。针对一组精度不同的理论EQMF构建的探测约化四极矩曲线，与其最佳的多参数解析对应曲线非常吻合，以至于可以用作其精确的少参数表示。文献中没有其他这样的函数表示。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/2bfb7b22f659/ct4c01410_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/136e5baf325e/ct4c01410_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/e902aa8fd280/ct4c01410_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/dd43ba280887/ct4c01410_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/fe2c8cdb7e44/ct4c01410_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/2bfb7b22f659/ct4c01410_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/136e5baf325e/ct4c01410_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/e902aa8fd280/ct4c01410_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/dd43ba280887/ct4c01410_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/fe2c8cdb7e44/ct4c01410_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abcc/11672666/2bfb7b22f659/ct4c01410_0005.jpg

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本文引用的文献

1
Three-Parameter Electric Dipole Moment Function for the CO Molecule.一氧化碳（CO）分子的三参数电偶极矩函数
J Chem Theory Comput. 2024 Jun 11;20(11):4711-4717. doi: 10.1021/acs.jctc.4c00098. Epub 2024 May 22.
2
Reduced Radial Curves of Diatomic Molecules.双原子分子的径向曲线缩减
J Chem Theory Comput. 2023 Oct 24;19(20):7324-7332. doi: 10.1021/acs.jctc.3c00622. Epub 2023 Sep 29.
3
Accurate absolute frequency measurement of the S(2) transition in the fundamental band of H near 2.03 μm.在2.03μm附近H基频带中S(2)跃迁的精确绝对频率测量。
Phys Chem Chem Phys. 2023 Aug 30;25(34):22662-22668. doi: 10.1039/d3cp03187j.
4
The high-accuracy spectroscopy of H rovibrational transitions in the (2-0) band near 1.2 μm.在近 1.2μm 的（2-0）波段中，H 转动振动跃迁的高精度光谱学。
Phys Chem Chem Phys. 2023 May 31;25(21):14749-14756. doi: 10.1039/d3cp01136d.
5
Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H, CO, HF, and O molecules.双原子分子电四极矩谱线强度的计算：应用于H、CO、HF和O分子
J Chem Phys. 2021 Dec 7;155(21):214303. doi: 10.1063/5.0063256.
6
Hyperfine Structure of the First Rotational Level in H_{2}, D_{2} and HD Molecules and the Deuteron Quadrupole Moment.H₂、D₂和HD分子中第一转动能级的超精细结构与氘核四极矩
Phys Rev Lett. 2020 Dec 18;125(25):253001. doi: 10.1103/PhysRevLett.125.253001.
7
Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet state.氢分子在基态单重态中，偶极矩、静态极化率和静态超极化率与 H-H 间距的关系。
J Chem Phys. 2018 Dec 21;149(23):234103. doi: 10.1063/1.5066308.
8
Towards understanding the nature of the intensities of overtone vibrational transitions.为了理解泛音振动跃迁强度的本质。
J Chem Phys. 2012 Nov 7;137(17):174307. doi: 10.1063/1.4761930.
9
The absorption spectrum of H2: CRDS measurements of the (2-0) band, review of the literature data and accurate ab initio line list up to 35000 cm(-1).H2 的吸收光谱：（2-0）带的 CRDS 测量、文献数据回顾以及高达 35000 cm(-1) 的精确从头算线列表。
Phys Chem Chem Phys. 2012 Jan 14;14(2):802-15. doi: 10.1039/c1cp22912e. Epub 2011 Nov 29.
10
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J Chem Phys. 2008 Mar 21;128(11):114320. doi: 10.1063/1.2897445.