New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

Bjorn O.Roos; Roland Lindh; Per-Ake Malmqvist

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New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

机译：镧系原子的新相对论原子自然轨道基础集及其在Ce硅藻和LuF3中的应用

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New basis sets of the atomic natural orbital(ANO)type have been developed for the lanthanide atoms La-Lu.The ANOs have been obtained from the average density matrix of the ground and lowest excited states of the atom,the positive ions,and the atom in an electric field.Scalar relativistic effects are included through the use of a Douglas-Kroll-Hess Hamiltonian.Multiconfigurational wave functions have been used with dynamic correlation included using second-order perturbation theory(CASSCF/CASPT2).The basis sets are applied in calculations of ionization energies and some excitation energies.Computed ionization energies have an accuracy better than 0.1 eV in most cases.Two molecular applications are inluded as illustration:the cerium diatom and the LuF3 molecule.In both cases it is shown that 4f orbitals are not involved in the chemical bond in contrast to an earlier claim for the latter molecule.

机译：已经为镧系原子La-Lu开发了新的原子自然轨道（ANO）型基集。ANOs是从原子的基态和最低激发态，正离子以及原子的平均密度矩阵中获得的。通过使用Douglas-Kroll-Hess Hamiltonian包含标量相对论效应，并使用二阶微扰理论（CASSCF / CASPT2）将多配置波函数与动态相关性一起使用。在计算电离能和一些激发能时，大多数情况下计算出的电离能的精度都优于0.1 eV。包括两个分子应用：铈硅藻和LuF3分子，这两种情况都表明4f轨道是与较早的对后者分子的主张相反，它不参与化学键。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第45期|共5页
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Bjorn O.Roos; Roland Lindh; Per-Ake Malmqvist;
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1. New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 [J] . Bjorn O.Roos, Roland Lindh, Per-Ake Malmqvist The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第45期

机译：镧系原子的新相对论原子自然轨道基础集及其在Ce硅藻和LuF3中的应用
2. Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers [J] . Roos BO., Veryazov V., Widmark PO. Theoretical chemistry accounts . 2004,第2a6期

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5. Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method. [D] . Thomas, Patrick Ryan. 2014

机译：在从头开始正交组合原子轨道的方法中引入具有完全相对论能力的基础集。
6. Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources [O] . Rebecca Sure, Dr. Jan Gerit Brandenburg, Prof. Stefan Grimme 2016

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8. General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties [R] . Almloef, Jan, Taylor, Peter R. 1989

机译：高斯基组的一般收缩。第2部分：原子自然轨道和原子和分子特性的计算

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

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