Singlet ground state actinide chemistry with geminals.
Singlet ground state actinide chemistry with geminals.
复制标题
单态基态锕系元素与孪晶的化学。
DOI：
10.1039/c4cp05293e
复制
发表时间：
2015
期刊：
影响因子：
--
通讯作者：
P. Ayers
中科院分区：
文献类型：
--
作者：
P. Tecmer;Katharina Boguslawski;P. Ayers
首次将变分轨道优化反对称1-参考轨道双子乘积（vOO-AP 1 roG）方法应用于单重态锕系元素化学。我们评估的准确性和可靠性的AP 1 roG的anterior在模拟小锕系化合物的基态电子结构，通过比较它的标准量子化学方法。我们的研究的基态光谱常数（键长和振动频率）和势能曲线的锕系氧化物（UO 2（2+）和ThO 2），以及充满活力的稳定性的ThC 2异构体表明，vOO-AP 1 roG描述的重元素化合物的电子结构准确，在平均场计算成本。
We present the first application of the variationally orbital optimized antisymmetric product of 1-reference orbital geminals (vOO-AP1roG) method to singlet-state actinide chemistry. We assess the accuracy and reliability of the AP1roG ansatz in modelling the ground-state electronic structure of small actinide compounds by comparing it to standard quantum chemistry approaches. Our study of the ground state spectroscopic constants (bond lengths and vibrational frequencies) and potential energy curves of actinide oxides (UO2(2+) and ThO2) as well as the energetic stability of ThC2 isomers reveals that vOO-AP1roG describes the electronic structure of heavy-element compounds accurately, at mean-field computational cost.
影响因子：
21.8
作者：
Arnold, Polly L.;Jones, Guy M.;Love, Jason B.
通讯作者：
Love, Jason B.