A theoretical revisit to the lowest ionization potentials in metal-metal bonds

Chang I.-Y.; Yu J.-S.K.

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A theoretical revisit to the lowest ionization potentials in metal-metal bonds

机译：从理论上回顾金属-金属键中最低的电离势

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The ties that bind: The electrostatic potential of quadruply bonded W _2(hpp) _4 and its cation support the idea that the very low ionization energies are due to excitations from the metal-metal bonding core. Theoretical MRCI computations based on CASSCF orbitals show that the relativistic effect influences the lowest four ionization energies, leading to distinct IE sequences: IE < IE _π < IE in W _2(hpp) _4, and IE < IE < IE _π in Mo _2(hpp) _4.

机译：绑定的关系：四重键合的W _2（hpp）_4及其阳离子的静电势支持这样一个想法，即非常低的电离能是由于金属-金属键合核的激发而引起的。基于CASSCF轨道的理论MRCI计算表明，相对论效应影响最低的四个电离能，从而导致不同的IE序列：IE

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《Chemistry: A European journal》 |2012年第30期|共5页
作者
Chang I.-Y.; Yu J.-S.K.;
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ionization potentials; metal-metal bonds; multi-reference configuration interactions; quadruple bonds; relativistic effects;

机译：电离势;金属-金属键;多参考构型相互作用;四键;相对论效应;

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1. A theoretical revisit to the lowest ionization potentials in metal-metal bonds [J] . Chang I.-Y., Yu J.-S.K. Chemistry: A European journal . 2012,第30期

机译：从理论上回顾金属-金属键中最低的电离势
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A theoretical revisit to the lowest ionization potentials in metal-metal bonds

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