Configuration interaction study on the ground and excited electronic states of the SrH molecule

Liu, Xiaoting; Liang, Guiying; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

doi:10.1016/j.jqsrt.2015.11.001

Cited by 2 publications

(3 citation statements)

References 39 publications

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“…However, we can compare our results with values reported in other theoretical papers. The most recent result of Liu et al [165] gives D e = 14114.6 cm −1 , i.e., differing merely by 17 cm −1 or about 0.1%. Somewhat older paper of Gao et al [164] gives D e = 14259.8 cm −1 -a slightly larger deviation from our value.…”

Section: Results For Diatomic Systemsmentioning

confidence: 89%

“…Both of them have attracted a significant attention recently [74,[162][163][164][165]. We present results obtained with the more reliable small-core pseudopotentials only.…”

Section: Results For Diatomic Systemsmentioning

confidence: 99%

“…To keep length of the paper within reasonable limits we concentrate here on two molecules -strontium hydride and barium hydride (SrH and BaH). Both of them have attracted a significant attention recently [74,[162][163][164][165]. present results obtained with the more reliable small-core pseudopotentials only.…”

Section: Results For Diatomic Systemsmentioning

confidence: 99%

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Combining Slater-type orbitals and effective core potentials

2017

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We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the framework of Barnett-Coulson method. We discuss different types of integrals which naturally appear and reduce them to few basic quantities which can be calculated recursively or purely numerically. Additionally, we consider evaluation of the STOs matrix elements involving the core polarisation potentials (CPP) and effective spin-orbit potentials. Construction of the STOs basis sets designed specifically for use with ECPs is discussed and differences in comparison with all-electron basis sets are briefly summarised. We verify the validity of the present approach by calculating excitation energies, static dipole polarisabilities and valence orbital energies for the alkaline earth metals (Ca, Sr, Ba). Finally, we evaluate interaction energies, permanent dipole moments and ionisation energies for barium and strontium hydrides, and compare them with the best available experimental and theoretical data.

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Section: Results For Diatomic Systemsmentioning

confidence: 89%

“…Both of them have attracted a significant attention recently [74,[162][163][164][165]. We present results obtained with the more reliable small-core pseudopotentials only.…”

Section: Results For Diatomic Systemsmentioning

confidence: 99%