Electronic Spectroscopy and Photoionization of LiBe

Persinger, Thomas D.; Han, Jiande

doi:10.1021/acs.jpca.1c07014

Cited by 6 publications

(21 citation statements)

References 28 publications

(92 reference statements)

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“…The vibration‐rotation energy levels of both species were predicted to near the “spectroscopic” accuracy. Some of the predicted molecular parameters: the ionization energy of BeLi, the difference in the dissociation energies of BeLi and BeLi + , and the ground‐state effective rotational constant of BeLi, are in a good agreement with the experimental data 1,2 . However, the differences between the experimental and calculated vibrational term values of both BeLi and BeLi + are unacceptably large.…”

Section: Discussionsupporting

confidence: 55%

“…The dissociation energies

D_{0}

of BeLi and BeLi + in the corresponding ground electronic states are predicted to be 2387 (3) and 4738 (2) cm −1 , respectively. Using the equation IE(BeLi) = IE(Li)

- D_{0}

(BeLi + )

+ D_{0}

(BeLi) suggested by Persinger et al 2 and the experimental value of the ionization energy of atomic lithium IE(Li), 44 IE(BeLi) is predicted to be 41,136 (5) cm −1 . This estimate lies just midway between the experimental and pure theoretical estimates of the ionization energy of BeLi mentioned above.…”

Section: Resultsmentioning

confidence: 97%

“…The ionization energy (IE) of BeLi was determined by Persinger et al 2 to be 41,146 (5) cm −1 . As shown in Table 6, the best theoretical prediction obtained in this work is 41,124 (3) cm −1 , underestimating the experimental value by only 22 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

“…In contrast, the

v =

7 and 8 calculated term values are smaller by as much as 39 and 58 cm −1 , respectively, than the experimental term values. Such large differences suggest that the corresponding bands observed in the PFI‐ZEKE spectra 2 should be reassigned. The harmonic wavenumber

ω_{e}

and the anharmonicity constant

ω_{e} x_{e}

of BeLi + were derived by Persinger et al 2 to be 313.3 (16) and 3.1 (2) cm −1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…Such large differences suggest that the corresponding bands observed in the PFI‐ZEKE spectra 2 should be reassigned. The harmonic wavenumber

ω_{e}

and the anharmonicity constant

ω_{e} x_{e}

of BeLi + were derived by Persinger et al 2 to be 313.3 (16) and 3.1 (2) cm −1 , respectively. Using the predicted

v =

1–8 term values of BeLi + , these spectroscopic constants were obtained in this work to be 324.2 (1) and 5.15 (2) cm −1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

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Ground‐state potential energy functions and vibration‐rotation energy levels of beryllium lithium and its cation

Koput

2022

J Comput Chem

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The accurate ground-state potential energy functions of the beryllium lithium dimer, BeLi, and its cation, BeLi + , have been determined from ab initio calculations using the multi-reference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The importance of the electron correlation beyond the MR-ACPF level of approximation, scalar relativistic, and adiabatic effects was discussed. For BeLi + , the similar calculation was performed using the single-reference coupled-cluster method, up to the CCSDTQ level of approximation. The vibration-rotation energy levels of the two species were predicted to near the "spectroscopic" accuracy. Strangely enough, the predicted vibrational term values do not compare well with the recent experimental data for either BeLi or BeLi + , with discrepancies reaching as much as 20-60 cm -1 for highly excited vibrational levels.

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Section: Discussionsupporting

confidence: 55%

“…The dissociation energies

D_{0}

of BeLi and BeLi + in the corresponding ground electronic states are predicted to be 2387 (3) and 4738 (2) cm −1 , respectively. Using the equation IE(BeLi) = IE(Li)