Vibrational analysis of the GeCl+(a3Σ+-X1Σ+) emission system

Tsuji, Masaharu; Mizuguchi, Toshinori; Nihsimura, Yukio

doi:10.1016/0009-2614(81)80354-5

Cited by 14 publications

(9 citation statements)

References 8 publications

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“…Although there is no report of the R e value of the X 1 Σ + state in the experiment, the value of ω e has been observed to be 523.5 cm −1 . 8 The result of our calculation is only 7.42 cm −1 smaller than it, and the error percentage is 1.4%, which shows that it is in good agreement with the experiment. Compared with the ω e values of 424 and 472 cm −1 calculated by Dai et al 5 using FOCI and SOCI methods in 1995, our calculation error is much smaller.…”

Section: Resultssupporting

confidence: 75%

“… a Reference . b Reference . c Reference (c from the FOCI method). d Reference (d from the SOCI method). e Reference . …”

Section: Resultsmentioning

confidence: 99%

“…So far, there are relatively few experimental and theoretical studies on these molecules, especially GeCl + . In 1981, Tsuji et al 8 observed the a 3 Σ + −X 1 Σ + system (in the 290−325 nm spectral range) of GeCl + in the helium afterglow reaction of GeCl 4 and determined the vibration constant. In 1983, with the participation of Tsuji, Nishimura et al 9 used the ab initio LCAO−SCF−MO configuration interaction method to calculate the spectroscopic constants of the X 1 Σ + , 1 3 Π, and 1 1 Π states of CCl + , SiCl + , and GeCl + .…”

Section: Introductionmentioning

confidence: 99%

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Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl⁺

Xiao

Gao

2022

J. Phys. Chem. A

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The electronic structure and spectroscopic properties of GeCl+ are studied by high-level ab initio calculations by considering spin–orbit coupling (SOC). The potential energy curves (PECs) and spectroscopic constants of 12 Λ–S states and 23 Ω states are calculated using the multi-reference configuration interaction plus Davidson correction method (MRCI + Q), which are in good agreement with the experiment. Based on the calculated SO matrix and the PECs of the Ω states, the interaction between the d3Π state and other states caused by the SOC and the double-potential well structure caused by the avoided crossing rule and the properties of transitions d3Π0+–X1Σ+ 0+, d3Π1–X1Σ+ 0+, and a3Σ+ 1–X1Σ+ 0+ are studied. Our results indicate that the previously observed spectra of GeCl+ in the 290–325 nm range should be assigned as the a3Σ+ 1–X1Σ+ 0+ transition. Moreover, the predissociation behavior of the d3Π state between the vibrational levels v′ = 1 and v′ = 10 is discussed, and the radiative lifetimes of transitions d3Π0+–X1Σ+ 0+ and d3Π1–X1Σ+ 0+ are evaluated on the order of microseconds, while a3Σ+ 1–X1Σ+ 0+ is on the order of milliseconds. We estimate that the strongest bands of a3Σ+ 1–X1Σ+ 0+ are the 0–16, 0–17, and 0–18 bands. This study will promote our understanding of the detailed electronic structure and spectra of the GeCl+ radical cation.

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Section: Resultssupporting

confidence: 75%

“… a Reference . b Reference . c Reference (c from the FOCI method). d Reference (d from the SOCI method). e Reference . …”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl⁺

Xiao

Gao

2022

J. Phys. Chem. A

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“…studied experimentally and theoretically. [120][121][122][123] In particular, these ions were detected as afterglows of the corresponding tetrachloride in a rare gas originating due to a 3 Π → X 1 Σ + emission in the UV range. Previous ab initio calculations predicted that the A 1 Π state is either weakly bound or dissociative and lies above the a 3 Π state.…”

Section: R U(r)mentioning

confidence: 99%

In search of molecular ions for optical cycling: a difficult road

Ivanov

Jagau

Zhu

et al. 2020

Phys. Chem. Chem. Phys.

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“…The low-lying states of monochloride ions CCl + , SiCl + , and GeCl + have been previously studied experimentally and theoretically. [120][121][122][123] In particular, these ions were detected as afterglows of the corresponding tetrachloride in a rare gas originating due to a 3 Π → X 1 Σ + emission in the UV range. Previous ab initio calculations predicted that the A 1 Π state is either weakly bound or dissociative and lies above the a 3 Π state.…”

Section: Figmentioning

confidence: 99%

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Ivanov

Jagau

Zhu

et al. 2020

Preprint

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<div> <div> <div> <p>Optical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many neutral species, few molecular ions have been investigated. We present a systematic theoretical search for diatomic molecular ions suitable for optical cycling using equation-of-motion coupled-cluster methods. Inspired by the electronic structure patterns of laser-cooled neutral molecules, we establish the design principles for molecular ions and explore various possible cationic molecular frameworks. The results show identifying a perfect molecular ion for optical cycling is challenging, yet possible. Among various possible diatomic molecules we suggest several candidates, which require further attention from both theory and experiment: YF+, SiO+, PN+, SiBr+, and BO+. </p> </div> </div> </div>

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Vibrational analysis of the GeCl+(a3Σ+-X1Σ+) emission system

Cited by 14 publications

References 8 publications

Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl⁺

Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl⁺

In search of molecular ions for optical cycling: a difficult road

In Search of Molecular Ions for Optical Cycling: A Difficult Road

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Vibrational analysis of the GeCl+(a3Σ+-X1Σ+) emission system

Cited by 14 publications

References 8 publications

Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl+

Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl+

In search of molecular ions for optical cycling: a difficult road

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Contact Info

Product

Resources

About

Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl⁺

Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl⁺