Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds

Global and local approaches to population analysis: bonding patterns in superheavy element compounds

Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtaine…

Accounting for Breit interaction in actinide and superheavy element compounds: 1. General remarks

The incorporation of the Breit interaction in atomic and molecular calculations is discussed in the framework of four-component all-electron and two-component relativistic effective core potential (RECP)formalisms. Contributions of the Breit interaction between different core and valence shells are studied in the Dirac-Fock approximation for the uranium, plutonium, ekathallium (Z=113), ekalead (Z=114) and other heavy atoms. It is shown that the two-electron Breit effects between the valence electrons can be neglected for "chemical accuracy" (1 kcal/mol) of calculation of spectroscopic properti…

Projection population analysis for molecules with heavy and superheavy atoms

A new iterative version of population projection analysis is formulated and applied to determine relativistic effective atomic configurations of superheavy elements Cn and Fl and their lighter homologues (Hg and Pb) in the molecules of their fluorides and oxides. The dependence of the computed populations on the initial reference atomic spinors is completely avoided. The difference in population of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy elemen…

First foot prints of chemistry on the shore of the Island of Superheavy Elements

Chemistry has arrived on the shore of the Island of Stability with the first chemical investigation of the superheavy elements Cn, 113, and 114. The results of three experimental series leading to first measured thermodynamic data and qualitatively evaluated chemical properties for these elements are described. An interesting volatile compound class has been observed in the on-line experiments for the elements Bi and Po. Hence, an exciting chemical study of their heavier transactinide homologues, elements 115 and 116 is suggested.

Machine Learning of Molecular Electronic Properties in Chemical Compound Space

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning (ML) model, trained on a data base of \textit{ab initio} calculation results for thousands of organic molecules, that simultaneously predicts m…

一氧化铊（TlO）分子的电子结构和光谱性质的理论研究

Theoretical study of electronic structure and spectroscopic properties of the TlO molecule

该研究采用相对论性福克空间耦合簇方法等，对一氧化铊分子及其离子的电子结构和性质进行系统研究，获得低电子态详细数据，计算相关能量及张量分量，其结果有助于解释铊化合物的实验热色谱数据。