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- W2019270966 abstract "The molecular properties of the ground state and some low-lying excited states of the yttrium monohalides, YX (X = F, Cl, Br, and I), have been calculated using the B3P86 method of density functional theory (DFT). For each state, the equilibrium bond lengths of re , the harmonic vibrational frequencies of ωe , the dissociation energies of D0 , the term values of Te , the dipole moments of μ, for all the yttrium monohalides were obtained analytically and compared with the experimental and other theoretical values. Compared with the experimental results, the hybrid density functional B3P86 is superior to or comparable with the other theoretical results and predicts well all the spectroscopic parameters such as equilibrium bond lengths and the harmonic vibrational frequencies, but underestimates the term values. By comparing the computed results for B3P86 and CCSD(T), a reasonable explanation has been given for the discrepancy between the computed and experimental term values of YX. In addition, the effect of the halogens on the spectroscopic parameters for the group of YX has been discussed with the help of the molecular orbital diagram." @default.
- W2019270966 created "2016-06-24" @default.
- W2019270966 creator A5018571103 @default.
- W2019270966 creator A5060695578 @default.
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- W2019270966 date "2012-07-10" @default.
- W2019270966 modified "2023-10-01" @default.
- W2019270966 title "Density functional theory study of yttrium monohalides" @default.
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- W2019270966 doi "https://doi.org/10.1080/00268976.2012.655335" @default.
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