Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method

Lisoń, Artur; Musiał, Monika; Kucharski, S.

doi:10.1016/bs.aiq.2019.03.001

Cited by 3 publications

(1 citation statement)

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“…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.

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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.

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