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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States
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Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States

机译：铑卤代铑中的多键合。 地面和低洼兴奋状态的准原子分析

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摘要

The bonding structures of the ground state and the lowest five excited states of rhodium monoboride are identified by determining the quasi-atomic orbitals in full valence space MCSCF wave functions and the interactions between these orbitals. A quadruple bond, namely two pi-bonds and two sigma-bonds, is identified and characterized for the X-1 Sigma(+) ground state, in agreement with a previous report (Cheung et al. J. Phys. Chem. Lett. 2020, 11, 659-663). However, in all excited states, the bonding is predicted to be weaker because, in these states, one of the sigma-bonding interactions has a small magnitude. In the a(3)Delta and A(1)Delta states, the bond order is between a triple and quadruple bond. In the b(3)Sigma(+) state, the Rh-B linkage is a triple bond. In the c(3)Pi and B-1 Pi states, the atoms are linked by a double bond due to an additional weakening of the two pi-bonds. The decreases in the predicted bond strengths are reflected in the decreases of the predicted binding energies and in the increases of the predicted bond lengths from the X-1 Sigma(+) ground state to the c(3)Pi and the B-1 Pi excited states. Notably, the 5p sigma orbital of rhodium, which is vacant in the ground state of the atom, plays a significant role in the molecule.
机译：通过测定全价空间MCSCF波函数中的准原子轨道以及这些轨道之间的相互作用，确定了单硼化铑基态和最低五个激发态的成键结构。根据之前的报告（Cheung等人，J.Phys.Chem.Lett.2020，11659-663），确定并表征了X-1 sigma（+）基态的四重键，即两个π键和两个sigma键。然而，在所有激发态中，键被预测为较弱的，因为在这些态中，其中一个西格玛键相互作用的大小很小。在a（3）δ和a（1）δ态中，键序介于三键和四键之间。在b（3）σ（+）状态下，Rh-b键是一个三键。在c（3）π和B-1π态中，由于两个π键的进一步减弱，原子通过双键连接。预测键强度的降低反映在预测结合能的降低，以及从X-1σ（+）基态到c（3）π和B-1π激发态的预测键长度的增加。值得注意的是，铑的5p西格玛轨道在原子基态中是空位的，在分子中起着重要作用。

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