Numerical illustration of third-order Douglas-Kroll method: atomic and molecular properties of superheavy element 112

Nakajima T.; Hirao K.

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Numerical illustration of third-order Douglas-Kroll method: atomic and molecular properties of superheavy element 112

机译：三阶Douglas-Kroll方法的数值图示：超重元素112的原子和分子性质

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The recently proposed third-order Douglas-Kroll method (DK3) is applied to superheavy element 112, the hydride of 112, and its ions. The results are compared to the second-order DK (DK2) results. The effect of the third-order scalar relativistic corrections with the DK3 Hamiltonian is found to be relatively small for the valence-shell properties of element 112, (112)H, and its ions although DK3 represents a significant improvement over DK2 for the inner core shells. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 21]

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《Chemical Physics Letters》 |2000年第6期|共6页
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Nakajima T.; Hirao K.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Many-electron atoms; Relativistic corrections; Perturbation-theory; Chemistry; Scheme;

机译：多电子原子;相对论校正;摄动理论;化学;方案;

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1. Numerical illustration of third-order Douglas-Kroll method: atomic and molecular properties of superheavy element 112 [J] . Nakajima T., Hirao K. Chemical Physics Letters . 2000,第5a6期

机译：三阶Douglas-Kroll方法的数值图示：超重元素112的原子和分子性质
2. Atomic and Molecular Properties of Elements 112,114,and 118 [J] . Clinton S.Nash The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第15期

机译：元素112、114和118的原子和分子性质
3. Numerical Modeling of Biomolecular Electrostatic Properties by the Element-Free Galerkin Method [J] . Manzin A., Ansalone D. P., Bottauscio O. Magnetics, IEEE Transactions on . 2011,第5期

机译：无元素Galerkin法数值模拟生物分子静电特性
4. Numerical modeling of biomolecular electrostatic properties by the Element-Free Galerkin Method [C] . Manzin A., Ansalone D.P., Bottauscio O. 2010 14th Biennial IEEE Conference on Electromagnetic Field Computation (CEFC2010) . 2010

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5. A numerical fitting procedure for the embedded atom method interatomic potential and a bridged finite element-molecular dynamics method for large atomic systems. [D] . Narayan, Karthik. 2007

机译：嵌入式原子方法原子间势的数值拟合程序和大型原子系统的桥接有限元-分子动力学方法。
6. Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties [O] . Kevin E. Riley, Bryan T. Op’t Holt, Kenneth M. Merz Jr. -1

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7. A numerical fitting procedure for the embedded atom method interatomic potential and a bridged finite element-molecular dynamics method for large atomic systems [O] . Karthik Narayan 2021

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8. Experiments to Produce Isotopes of Superheavy Elements with Atomic Numbers 114-116 in exp 48 Ca Ion Reactions [R] . Oganessian, Y. T., Bruchertseifer, H., Buklanov, G. V. 1977

机译：在exp 48 Ca离子反应中产生具有原子序数114-116的超重元素同位素的实验

Numerical illustration of third-order Douglas-Kroll method: atomic and molecular properties of superheavy element 112

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