使用单重态配对耦合簇及其与密度泛函组合的锕系元素化学。
Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals.
作者信息
Garza Alejandro J, Sousa Alencar Ana G, Scuseria Gustavo E
机构信息
Department of Chemistry, Rice University, Houston, Texas 77251-1892, USA.
Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA.
出版信息
J Chem Phys. 2015 Dec 28;143(24):244106. doi: 10.1063/1.4938088.
Singlet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Combinations of CCD0 with density functionals that recover specifically the dynamic correlation missing in the former have also been developed recently. Here, we assess the accuracy of CCD0 and CCD0+DFT (and variants of these using Brueckner orbitals) as compared to well-established quantum chemical methods for describing ground-state properties of singlet actinide molecules. The f(0) actinyl series (UO2(2+), NpO2(3+), PuO2(4+)), the isoelectronic NUN, and thorium (ThO, ThO(2+)) and nobelium (NoO, NoO2) oxides are studied.
单重态-配对耦合簇双激发（CCD0）是耦合簇双激发（CCD）的一种简化形式，它放弃了一部分动态相关作用，以便能够描述静态相关作用。最近还开发了CCD0与密度泛函的组合，这些组合专门恢复了前者中缺失的动态相关作用。在这里，我们评估了CCD0和CCD0 + DFT（以及使用布吕克纳轨道的这些方法的变体）与成熟的量子化学方法相比，在描述单重态锕系元素分子基态性质方面的准确性。研究了f(0) 酰基系列（UO2(2+)、NpO2(3+)、PuO2(4+)）、等电子体NUN以及钍（ThO、ThO(2+)）和锘（NoO、NoO2）的氧化物。
Zotero 插件