The multireference spin-orbit configuration interaction method is employed to calculate potential energy curves for the ground and low-lying excited states of the KrH(+) cation. For the first time, the spin-orbit interaction is taken into account and electric dipole moments are computed for transitions to the states responsible for the first absorption continuum (A band) of KrH(+). On this basis, the partial and total absorption spectra in this energy range are obtained. It is shown that the A-band absorption is dominated by the parallel A (1)Sigma(+)<--X (1)Sigma(+) transition. In the low-energy part of the band (<83x10(3) cm(-1)) the absorption is mainly caused by the spin-forbidden b (3)Pi(0(+) )<--X (1)Sigma(+) excitation, while perpendicular transitions to the B (1)Pi and b (3)Pi(1) states are significantly weaker. The branching ratio Gamma for the photodissociation products is calculated and it is shown to increase smoothly from 0 in the red tail of the band to 1 at E>or=90x10(3) cm(-1). The latter value corresponds to the exclusive formation of the spin-excited Kr(+)((2)P(12)) ions, which may be used to obtain laser generation on the Kr(+)((2)P(12)-(2)P(32)) transition.
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http://dx.doi.org/10.1063/1.2939250 | DOI Listing |
ACS Phys Chem Au
January 2025
Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, São José dos Campos, 12247-014 São Paulo, Brazil.
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Graduate Institute of Precision Engineering, National Chung Hsing University, No. 145, Xingda Road, Taichung 40227, Taiwan.
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School of Metallurgical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China.
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Centro de Investigação em Química (CIQUP), Institute of Molecular Sciences (IMS), Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal.
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State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China.
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