Potential Energy Curves and Ultraviolet Absorption Cross Sections of Sulfur Dimer,ACS Earth and Space Chemistry

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Potential Energy Curves and Ultraviolet Absorption Cross Sections of Sulfur Dimer
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2023-12-10 , DOI: 10.1021/acsearthspacechem.3c00116
Karolis Sarka _{1,

2} , Shinkoh Nanbu ₂

Affiliation

New ab initio potential energy curves are used to study the photoabsorption of sulfur dimer, S₂. The potential curves were developed using the Molpro2015 quantum chemical package at the MRCI-F12+Q/aug-cc-pV(5+d)Z level of theory. We show that the spectroscopic constants derived from these potential curves are in excellent agreement with the previous experimental and theoretical results. We then introduce calculated absorption cross sections for four isotopologues (³²S³²S, ³²S³³S, ³²S³⁴S, and ³²S³⁶S) and show the agreement between the absorption cross section for ³²S³²S and experimental spectra (Stark, G.; Herde, H.; Lyons, J.; Heays, A.; De Oliveira, N.; Nave, G.; Lewis, B.; Gibson, S. Fourier-Transform-Spectroscopic Photoabsorption Cross Sections and Oscillator Strengths for the S₂ B³Σ_u^– – X³Σ_g^– System. J. Chem. Phys. 2018, 148, 244302, DOI: 10.1063/1.5029929).

中文翻译：

硫二聚体的势能曲线和紫外吸收截面

新的从头算势能曲线用于研究硫二聚体 S ₂的光吸收。电位曲线是使用 Molpro2015 量子化学包在 MRCI-F12+Q/aug-cc-pV(5+d)Z 理论水平上开发的。我们表明，从这些电势曲线得出的光谱常数与之前的实验和理论结果非常一致。然后，我们介绍了四种同位素异数体（³² S ³² S、³² S ³³ S、³² S ³⁴ S 和³² S ^{36 S）的计算吸收截面，并显示}³² S ³² S的吸收截面与实验光谱之间的一致性（斯塔克，G .；赫德，H .；里昂，J .；海斯，A .；德奥利维拉，N .；中殿，G .；刘易斯，B .；吉布森，S._{S 2} B ³ Σ _u^– – X ³ Σ _g^–系统的傅里叶变换光谱光吸收截面和振荡器强度。J.化学。物理。 2018 , 148 , 244302, DOI: 10.1063/1.5029929）。

更新日期：2023-12-10

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