All-electron spin–orbit configuration interaction study on the valence and low-lying Rydberg electronic states of GeH

Li, Rui; Zhai, Zhigang; Zhang, Xiaomei; Mu, Jin; Xu, Haifeng; Yan, Bing

doi:10.1016/j.jqsrt.2015.02.009

Cited by 15 publications

(15 citation statements)

References 47 publications

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“…The calculated R e and ω e of the X 2 of GeH are 1.5885 Å and 1902.32 cm −1 , respectively, which are in very good agreement with the corresponding experiment data (1.5872 Å and 1900.38 cm −1 ) (Towle and Brown, 1993). The A 2 state of GeH, the experimental T e is 25454 cm −1 (Huber and Herzberg, 1979), whereas our calculated T e is 25386.63 cm −1 , which is much improvement compared with previous computational value 25774 cm −1 (Li et al, 2015). The permanent dipole moments (PDMs) and absolute values transition dipole moments (TDMs) for the A 2 →X 2 transition of SiH at the icMRCI+Q level are represented in Figure 5.…”

Section: Pecs Of the -S States And Spectroscopic Constantssupporting

confidence: 89%

“…In 2001, the X 2 and a 4 − states of GeH were investigated with the MRCI approach and the spectroscopic parameters for the two states were reported (Bruna and Grein, 2001). In 2015, the lifetimes of A 2 and a 4 − states of GeH were obtained (Li et al, 2015). Some ab initio calculations on SnH and PbH were also reported (Alekseyev et al, 1996;Zhao et al, 2017).…”

Section: Introductionmentioning

confidence: 99%

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A Theoretical Study on Laser Cooling Feasibility of Group IVA Hydrides XH (X = Si, Ge, Sn, and Pb): The Role of Electronic State Crossing

et al. 2020

Front. Chem.

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The feasibility of direct laser cooling of SiH, GeH, SnH, and PbH is investigated and assessed based upon first principles. The internally contracted multi-reference configuration interaction method with the Davidson correction is applied. Very good agreement is obtained between our computed spectroscopic constants and the available experimental data. We find that the locations of crossing point between the B 2 − and A 2 states have the tendency of moving downwards from CH to SnH relative to the bottom of the corresponding A 2 potential, which precludes the laser cooling of GeH, SnH, and PbH. By including the spin-orbit coupling effects and on the basis of the A 2 5/2 →X 2 3/2 transition, we propose a feasible laser cooling scheme for SiH using three lasers with wavelengths varying from 400 to 500 nm, which features a very large vibrational branching ratio (0.9954) and a very short radiative lifetime (575 ns). Moreover, similar studies are extended to carbon monosulfide (CS) with a feasible laser cooling scheme proposed. The importance of electronic state crossing in molecular laser cooling is underscored, and our work suggests useful caveats to the choice of promising candidates for producing ultracold molecules.

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Section: Pecs Of the -S States And Spectroscopic Constantssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

A Theoretical Study on Laser Cooling Feasibility of Group IVA Hydrides XH (X = Si, Ge, Sn, and Pb): The Role of Electronic State Crossing

et al. 2020

Front. Chem.

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“…1 With added computational sophistication, the deviation of the estimated energy for the theoretical B 2 Σ + -X 2 Π r transition from the observed value went from −6% 2 to 0.6%. 1 In light of these most recent calculations, Li et al 1 suggest that disagreements between the computational predictions and the previous experimental observations of the a 4 Σ − -X 2 Π r transition merited further experimental measurements.…”

Section: Introductionmentioning

confidence: 98%

“…1 The electronic structure of GeH has remained interesting to computational chemists because the comparison between experimentally determined values and theoretical predictions has shown the need for inclusion of several interactions to adequately model this simple molecular system. [1][2][3][4][5] The incorporation of correlation between the 3d 10 electrons of Ge and spin-orbit coupling is necessary to accurately estimate the experimental transition energy and interpret the observations. 1 With added computational sophistication, the deviation of the estimated energy for the theoretical B 2 Σ + -X 2 Π r transition from the observed value went from −6% 2 to 0.6%.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3][4][5] The incorporation of correlation between the 3d 10 electrons of Ge and spin-orbit coupling is necessary to accurately estimate the experimental transition energy and interpret the observations. 1 With added computational sophistication, the deviation of the estimated energy for the theoretical B 2 Σ + -X 2 Π r transition from the observed value went from −6% 2 to 0.6%. 1 In light of these most recent calculations, Li et al 1 suggest that disagreements between the computational predictions and the previous experimental observations of the a 4 Σ − -X 2 Π r transition merited further experimental measurements.…”

Section: Introductionmentioning

confidence: 99%

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The spin-forbidden a 4Σ−–X 2Π1/2 transition of GeH detected in absorption using intracavity laser spectroscopy

Harms

O’Brien

2018

The Journal of Chemical Physics

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The a Σ-X Π transition of GeH has been recorded in absorption for the first time using Intracavity Laser Spectroscopy (ILS). The GeH molecules were produced in a 0.40-0.60 A DC plasma discharge inside an aluminum hollow cathode, using 500 mTorr of Ar, 100 mTorr of H, and 200 mTorr of GeH. This cathode is located within the resonator cavity of a Coherent Verdi™ V-10 pumped dye laser. Effective path lengths for this series of measurements using the ILS method ranged from 2 to 7 km. Spectra were calibrated using the absorption spectrum of I collected from an extracavity cell, the I transmission spectrum from Salami and Ross, J. Mol. Spectrosc. 223(1), 157 (2005) and PGOPHER's [C. M. Western, J. Quant. Spectrosc. Radiat. Transfer 186, 221-242 (2016)] calibration feature. Differences in peak positions between calibrated experimental spectra and the reference data were on average less than ±0.002 cm. All eight branches expected to have appreciable intensity for the transition have been identified, and isotopologue splitting was observed in features of 5 of the 8 identified rotational branches. Molecular constants have been obtained for the a Σ states of GeH (20.84% abundant),GeH (27.54% abundant), and GeH (36.28% abundant). The transitions were fit using PGOPHER, holding the ground state constants fixed to the values reported by Towle and Brown [Mol. Phys. 78(2), 249 (1993)]. The constants for the aΣ state of GeH determined by the fit are T = 16 751.5524(13) cm, B = 6.764 912(33) cm, D = 0.459 60(17) × 10 cm, λ = 9.7453(12) cm, λ = 0.468(14) × 10 cm, γ = 0.077 878(84), and γ = -0.361(77) × 10 cm.

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Germanium‐Containing Radicals

Hinz¹,

Breher²

2023

Organogermanium Compounds

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All-electron spin–orbit configuration interaction study on the valence and low-lying Rydberg electronic states of GeH

Cited by 15 publications

References 47 publications

A Theoretical Study on Laser Cooling Feasibility of Group IVA Hydrides XH (X = Si, Ge, Sn, and Pb): The Role of Electronic State Crossing

A Theoretical Study on Laser Cooling Feasibility of Group IVA Hydrides XH (X = Si, Ge, Sn, and Pb): The Role of Electronic State Crossing

The spin-forbidden a 4Σ−–X 2Π1/2 transition of GeH detected in absorption using intracavity laser spectroscopy

Germanium‐Containing Radicals

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