On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states
On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states
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DOI：
10.1002/qua.560520427
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发表时间：
1994-11
影响因子：
2.2
通讯作者：
E. Broclawik;D. Salahub
中科院分区：
文献类型：
--
作者：
E. Broclawik;D. Salahub
Density functional theory (DFT) calculations for the ground state and four excited quintet, two septet, and two triplet states of the molybdenum oxide molecule are reported. Equilibrium geometries and other spectroscopic constants are determined for these states and compared both with recent spectroscopic measurements and other theoretical calculations, where available. Experimental assignments of the {sup 5}{Pi} ground state and excited {sup 5}{Sigma}{sup +}, {sup 5}{Sigma}{sup {minus}}, {sup 5}{Delta}, and B{prime} {sup 5}II states are confirmed; also candidates for low-lying triplet {sup 3}{Delta} and {sup 3}{Sigma}{sup {minus}} and septet {sup 7}II and {sup 7}{Sigma}{sup +} are presented. Theoretical calculations for {sup 5}{Sigma}{sup {minus}}, B{prime}{sup 5}II, and {sup 3}{Sigma}{sup {minus}} states are reported for the first time. The results are in many cases in better agreement with experiment than are other calculations, already at the simplest level of approximation within DFT, which confirms that this method is a useful tool for investigation of transition-metal compounds. 17 refs., 4 tabs.
Density functional theory (DFT) calculations for the ground state and four excited quintet, two septet, and two triplet states of the molybdenum oxide molecule are reported. Equilibrium geometries and other spectroscopic constants are determined for these states and compared both with recent spectroscopic measurements and other theoretical calculations, where available. Experimental assignments of the {sup 5}{Pi} ground state and excited {sup 5}{Sigma}{sup +}, {sup 5}{Sigma}{sup {minus}}, {sup 5}{Delta}, and B{prime} {sup 5}II states are confirmed; also candidates for low-lying triplet {sup 3}{Delta} and {sup 3}{Sigma}{sup {minus}} and septet {sup 7}II and {sup 7}{Sigma}{sup +} are presented. Theoretical calculations for {sup 5}{Sigma}{sup {minus}}, B{prime}{sup 5}II, and {sup 3}{Sigma}{sup {minus}} states are reported for the first time. The results are in many cases in better agreement with experiment than are other calculations, already at the simplest level of approximation within DFT, which confirms that this method is a useful tool for investigation of transition-metal compounds. 17 refs., 4 tabs.