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The spectroscopic constants for the singlet and tripletstates of YCu below about 15 000 cm−1 are determined using an internally contracted multireference configuration-interaction approach. These calculations are calibrated by studies of fewer states using higher levels of correlation treatment and/or basis sets. The computed Tc values and radiative lifetimes are in reasonable agreement with experiment. The calculations confirm the previous experimental assignment for all but one state, where theory helps resolve between two possible assignments. 相似文献
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Ab initio calculations using a large STO basis set yield a dissociation energy of 4.07 ± 0.09 eV, suggesting that Irvin and Dagdigian's chemiluminescence value of 4.11 ± 0.07 eV is the most accurate value available. 相似文献
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Ab initio (SCF and CI) calculations have been performed for the linear approach (C∝v) of C+ to H2. For the 2 Σ+ surface the saddle point and barrier height were determined. The interaction of the 2Σ+ and 2Π surfaces was investigated, leading to the conclusion that in near-C∝v symmetry a low-energy path exists by which CH+1 Σ+ can be formed, with negligible barrier in excess of endothermicity. 相似文献
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The atomic correlation terms necessary to lead to anaccurate 4s23d8-4st 3d9 separation for the Ni atom have been incorporated into all-electron MC SCF/Cl calculations for the X2 Δ state of NiH. The calculated potential curve properties are significantly improved compared to calculations which dissociate to Hartree-Fock atoms. 相似文献
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Charles W. Bauschlicher Stephen P. Walch Harry Partridge 《Chemical physics letters》1984,103(4):291-295
The electron affinity (EA) of the Cu atom is computed using large STO and GTO basis sets at several levels of correlation. The best computed value is 1 相似文献
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