Multireference calculations on low-lying states and the X3Πu−3Πgabsorption spectra of indium dimers

Zhou, Ling-Song; Yan, Bing; Mu, Jin

doi:10.1088/1674-1056/22/4/043102

Cited by 3 publications

(1 citation statement)

References 23 publications

(42 reference statements)

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“…Although the presented tight-binding model is, strictly speaking, not justified for the group IIIA dimers, because of the triplet character of their ground state [26,27], we nevertheless apply it to facilitate the discussion. We argue that the chemical bond is expected to shorten, since it partially loses its σ character and acquires some π character in a fully-relativistic formalism; and this is what we indeed observe.…”

Section: Figmentioning

confidence: 99%

Influence of spin-orbit coupling on chemical bonding

Guļāns¹,

Draxl²

2022

Preprint

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Section: Figmentioning

confidence: 99%

Influence of spin-orbit coupling on chemical bonding

Guļāns¹,

Draxl²

2022

Preprint

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Multi-reference calculations on the potential energy curves and spectroscopic properties of the low-lying excited states of BS+

Gao¹,

Kai²,

Zhang³

et al. 2013

Acta Phys. Sin.

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The high-level quantum chemistry ab initio multi-reference configuration interaction method (MRCI) with reasonable aug-cc-p VQZ basis sets is used to calculate the potential energy curves of 5 -S states of BS+ radical related to the dissociation limit B+(1Sg)+S(3Pg) and B+(1Sg)+S(1D), where the ground state of X3 is determined. The spin-orbit interaction is firstly considered, which makes the calculated 5 -S states split in to 9 states. Calculated results show that avoided crossing rule exists between the states of the same symmetry. Analysis of electronic structures of -S states shows that the -S electronic states are multi-configuration in nature. Then the spectroscopic constants of the bound -S and states are obtained by solving the radial Schrdinger equation. All of these data will provide accurate information of the electron structure for further research on BS+ in theory and experiment.

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Coupled-cluster single-double theory study on the analytic potential energy function of the SeN2 radicals

Zeng¹,

Zhao²

2014

Acta Phys. Sin.

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The coupled-cluster single-double (CCSD) theory in combination with the quadruple correlation-consistent basis set (cc-pVQZ) of Dunning and co-workers is employed to estimate the equilibrium geometry, dissociation energy and vibrational frequencies of the SeN2 radical. The computational results show that the ground state of SeN2 has C2v symmetry and its ground electronic state is X1A1. The equilibrium parameters of the structure are RSe-N=0.1691 nm, RN-N=0.1970 nm, αN-Se-N =71.289°, and the dissociation energy is De=4.78 eV. The vibrational frequencies are ν1=326.9288 cm-1, ν2=808.0161 cm-1, and ν3=948.3430 cm-1, respectively. The whole potential curves for the ground electronic states of SeN and N2 are further scanned using the above method, the potential energy functions and relevant spectroscopic constants are then obtained by least square fitting to the Murrell-Sorbie function. Compared with other theoretical results and the experimental values, our computational results are very accurate. Then the analytic potential energy function of SeN2 is derived by many-body expansion theory. The potential curves correctly describe the configurations and the dissociation energy for the SeN2 radical.

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Multireference calculations on low-lying states and the X³Π_u−³Π_gabsorption spectra of indium dimers

Cited by 3 publications

References 23 publications

Influence of spin-orbit coupling on chemical bonding

Influence of spin-orbit coupling on chemical bonding

Multi-reference calculations on the potential energy curves and spectroscopic properties of the low-lying excited states of BS+

Coupled-cluster single-double theory study on the analytic potential energy function of the SeN2 radicals

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