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- W2083072893 abstract "Spectroscopic constants (Re,ωe,Te,μe) and potential energy curves for 40 low-lying electronic states of the diatomic tungsten carbide (WC) were obtained using the complete active space multiconfiguration self-consistent field followed by the multireference singles+doubles configuration interaction and full first- and second-order configuration interaction calculations that included up to 6.4 mil configurations. Spin–orbit effects were included through the enhanced relativistic configuration interaction method described here for 28 electronic states of WC lying below ∼20 000 cm−1. The spin–orbit splitting of the ground state of WC was found to be very large (4394 cm−1). The ground and excited electronic states of the W atom were also computed and were found to be in good agreement with the experimental data. The nature of bonding was analyzed through the composition of orbitals, leading configurations, Mulliken populations, and dipole moments. The dissociation energy of WC was computed including spin–orbit and electron correlation effects. The recent photoelectron spectra of WC− were assigned on the basis of our computed results." @default.
- W2083072893 created "2016-06-24" @default.
- W2083072893 creator A5062949053 @default.
- W2083072893 date "2000-05-01" @default.
- W2083072893 modified "2023-09-27" @default.
- W2083072893 title "Spectroscopic constants and potential energy curves of tungsten carbide" @default.
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- W2083072893 doi "https://doi.org/10.1063/1.481373" @default.
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