Spin-Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118

Clinton S. Nash; Bruce E. Bursten

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Spin-Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118

机译：自旋轨道效应，VSEPR理论以及重和超重IVA氢化物和VIIIA四氟化物的电子结构。元素114和118的部分角色反转

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Relativistic effective core potentials and spin-orbit operators are used in relativistic configuration interaction calculations to explore the effects of spin-orbit coupling on the electronic structures of atoms and molecules of elements 114 and 118. The monohydrides of group IVA and the tetrafluorides of group VIIIA are examined in order to provide examples of trends within families among the various periods. The spin-orbit effect is found to play a dominant role in the determination of atomic and molecular properties. Several nonintuitive consequences of spin-orbit coupling are presented, including the depiction of element 114 as a closed-shell "noble" atom and the suggestion that the VSEPR theory is inadequate to describe the geometry of the rate gas tetrafluoride, (118)F_4.

机译：相对论有效核心势和自旋轨道算子被用于相对论构型相互作用计算中，以探讨自旋轨道耦合对元素114和118的原子和分子的电子结构的影响。IVA组的一元氢化物和VIIIA组的四氟化物为了提供不同时期家庭内部趋势的实例，我们进行了调查。发现自旋轨道效应在确定原子和分子性质中起主要作用。提出了自旋轨道耦合的几种非直觉的后果，包括将元素114描述为闭壳的“贵族”原子，并提出VSEPR理论不足以描述四氟化碳气体（118）F_4的几何形状。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第3期|共8页
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Clinton S. Nash; Bruce E. Bursten;
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中图分类物理化学（理论化学）、化学物理学;
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1. Spin-Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118 [J] . Clinton S. Nash, Bruce E. Bursten The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第3期

机译：自旋轨道效应，VSEPR理论以及重和超重IVA氢化物和VIIIA四氟化物的电子结构。元素114和118的部分角色反转
2. Spin-Orbit Effects in Closed-Shell Heavy and Superheavy Element Monohydrides and Monofluorides with Coupled-Cluster Theory [J] . Gao Dong-Dong, Cao Zhanli, Wang Fan The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第8期

机译：耦合簇理论在闭壳重，超重元素一氢化物和一氟化物中的自旋轨道效应
3. Spin-Orbit Effects on the Electronic Structure of Heavy and Superheavy Hydrogen Hailides: Prediction of an Anomalously Strong Bond in H[117] [J] . Clinton S. Nash, Bruce E. Bursten The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第5期

机译：自旋轨道对重和超重氢卤化物电子结构的影响：H中异常强键的预测[117]
4. SUPERHEAVY ELEMENT CHEMISTRY BY RELATIVISTIC DENSITY FUNCTIONAL THEORY ELECTRONIC STRUCTURE MODELING [C] . A. V. Zaitsevskii, A.V. Polyaev, Yu. A. Demidov, International Symposium on Exotic Nuclei . 2015

机译：通过相对论密度函数理论电子结构建模的过度元素化学
5. Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds [O] . Titov, A. V., Mosyagin, N. S., Isaev, T. A., 2003

机译：现代电子结构方法的准确性和有效性计算重元素和超重元素化合物

Spin-Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118

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