Vasiliu Monica, Peterson Kirk A, Dixon David A
Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35401, United States.
Department of Chemistry, Washington State University, Pullman, Washington 99164, United States.
J Phys Chem A. 2020 Aug 27;124(34):6913-6919. doi: 10.1021/acs.jpca.0c05925. Epub 2020 Aug 18.
Ionization potentials (IPs) for MO and MO for M = U, Mo, W, and Nd have been predicted using the Feller-Peterson-Dixon (FPD) approach at the coupled cluster CCSD(T)/complete basis set level including additional corrections. The additional corrections are mostly small, with spin-orbit effects contributing less than 0.05 eV, except for NdO where the correction lowers the IP by 0.26 eV. The IPs for UO and UO are calculated to be 9.59 and 6.09 eV, respectively. The calculated IPs for MoO and WO are very similar, 11.13 and 11.11 eV, respectively, and MoO and WO are 8.51 and 8.79 eV, respectively. MoO has a triplet ground state, whereas WO has a singlet ground state. The calculated IP for NdO is 7.90 eV. NdO does not achieve a high +VI formal oxidation state on the lanthanide and has an IP of 7.80 eV. These calculated IPs are expected to have error bars of ±0.04 eV.
利用费勒 - 彼得森 - 迪克森（FPD）方法，在耦合簇CCSD(T)/完全基组水平并包含额外校正的情况下，预测了M = U、Mo、W和Nd时MO和MO的电离势（IP）。额外校正大多较小，自旋 - 轨道效应贡献小于0.05电子伏特，但对于NdO，该校正使IP降低了0.26电子伏特。UO和UO的IP分别计算为9.59和6.09电子伏特。计算得出的MoO和WO的IP非常相似，分别为11.13和11.11电子伏特，而MoO和WO分别为8.51和8.79电子伏特。MoO具有三重态基态，而WO具有单重态基态。计算得出的NdO的IP为7.90电子伏特。NdO在镧系元素上未达到高的 +VI形式氧化态，其IP为7.80电子伏特。预计这些计算得出的IP的误差范围为±0.04电子伏特。
