Theoretical study of the alkali hydride anions XH–(X = Li, Na, and K)

Zeid, Israa; El-Kork, Nayla; Shawa, Sally Al; Korek, Mahmoud

doi:10.1016/j.chemphys.2020.110825

Cited by 5 publications

(3 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The potential energy curves and dipole moment curves of the ground and excited electronic states were investigated for the molecules BeSe and BeTe, respectively. The calculations were performed by employing the MCSCF/MRCI technique, similar to our previously published work. − The current study was performed at the spin-free and spin-orbit coupling level. The spectroscopic constants T e , R e , ω e , and B e and the dissociation energy D e have been calculated for most of the bound states.…”

Section: Discussionmentioning

confidence: 99%

Electronic Structures and Transition Properties of BeSe and BeTe Molecules

et al. 2021

Self Cite

View full text Add to dashboard Cite

The electronic structure of BeSe and BeTe molecules has been investigated using the ab initio CASSCF/(MRCI + Q) method at the spin-free and spin-orbit level. The potential energy curves, the permanent dipole moment, the spectroscopic constants T e, R e, ωe, and B e, and the dissociation energy D e are determined in addition to the vertical transition energy Tv. The molecules’ percentages of ionic character are deduced, and the trends of the spectroscopic constants of the two molecules are compared and justified. A ro-vibrational study is performed using the canonical function approach to calculate the constants E v, B v, and D v and the turning points R min and R max. All the ground-state vibrational levels have also been investigated. The radiative lifetimes of vibrational transitions among the electronic ground states are also discussed. The results for BeSe have been compared with the previously published data while those for BeTe molecules are presented here for the first time.

show abstract

Section: Discussionmentioning

confidence: 99%

Electronic Structures and Transition Properties of BeSe and BeTe Molecules

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…Photodissociation receives considerable attention as an effective tool for destruction of the molecule in chemical physics [12][13][14][15][16][17][18]. Singer et al presented the quantum-mechanical calculations for the NaH → Na ( 2 P 1/2,3/2 ) + H ( 2 S 1/2 ) photodissociation process [19], and proposed a general theory including the non-adiabatic interactions between dissociative 1 Q Guo and J-W Hu contributed equally to this work.…”

Section: Introductionmentioning

confidence: 99%

Quantum simulation of the photodissociation cross section of the NaH molecule

Guo¹,

Qi²,

Yu³

et al. 2022

Laser Phys.

View full text Add to dashboard Cite

The photodissociation cross section of the NaH molecule from the ground state X1Σ+ to the excited state B1Π is calculated by solving the time-dependent Schrödinger equation with the consideration of two sets of potential energy curves (PECs). It is found that by using PECs, the maximum photodissociation cross section, the corresponding photon energy, and the effective range of photon energy which can result in the cross section greater than 0.1 Å2 all vary significantly. These differences are ascribed to the variations of the PECs, the vertical excitation energy, the vibrational wavefunction of the X1Σ+ state, and the Franck–Condon factors, etc. These findings provide a deep insight into the spectrum of the NaH molecule and are expected to inspire further relevant investigations in experiment and theory.

show abstract

“…[26][27][28] Among promising exceptions 25,29 are C − 2 and BN − , which are isoelectronic to SiO + . Molecular anions of alkali metals were also investigated computationally 30,31 , how-ever, the authors were not able to establish whether their electronic states were bound or metastable with respect to electron detachment.…”

Section: Introductionmentioning

confidence: 99%

On the prospects of optical cycling in diatomic cations: Effects of transition metals, spin-orbit couplings, and multiple bonds

Wójcik

Hudson

Krylov

2022

Preprint

View full text Add to dashboard Cite

Molecules with optical cycling centers (OCCs) are highly desirable in the context of fundamental studies as well as applications (e.g., quantum computing) because they can be effectively cooled to very low temperatures by repeated absorption and emission (hence, cycling). Charged species offer additional advantages for experimental control and manipulation. We present a systematic computational study of a series of diatomic radical-cations made of a d-block metal and a p-block ligand, that are isoelectronic (in their valence shell) to the successfully laser-cooled neutral molecules. Using high-level electronic structure methods, we characterize state and transition properties of low-lying electronic states and compute Franck-Condon factors. The computed branching ratios and radiative lifetimes reveal that the electronic transitions analogous to those successfully used in the laser cooling of neutral molecules are less than optimal in the cations. We propose alternative transitions suitable for optical cycling and highlight trends that could assist future designs of OCCs in charged or neutral molecules.

show abstract

Theoretical study of the alkali hydride anions XH–(X = Li, Na, and K)

Cited by 5 publications

References 62 publications

Electronic Structures and Transition Properties of BeSe and BeTe Molecules

Electronic Structures and Transition Properties of BeSe and BeTe Molecules

Quantum simulation of the photodissociation cross section of the NaH molecule

On the prospects of optical cycling in diatomic cations: Effects of transition metals, spin-orbit couplings, and multiple bonds

Contact Info

Product

Resources

About