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Calculation of Autocorrelation Functions Using the DV-Xα Method for 14 Electron Diatomic Molecules

机译：使用DV-Xα方法计算14个电子双原子分子的自相关函数

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摘要

Isotropic and directional autocorrelation functions are calculated for 14 electron diatomic molecules, N_2, CO, and BF, using the DV-Xα method. In order to investigate the effect of chemical bonds for the molecules, directional autocorrelation functions parallel and perpendicular to the bond are investigated. The anisotropies of the directional autocorrelation functions of N_2 and CO are different from the anisotropy of BF, which has a wave shape.

机译：使用DV-Xα方法计算了14个电子双原子分子N_2，CO和BF的各向同性和方向自相关函数。为了研究化学键对分子的影响，研究了平行和垂直于键的方向自相关函数。 N_2和CO的方向自相关函数的各向异性不同于具有波形的BF的各向异性。

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来源
《Advanced micro-device engineering III》|2011年|12-16|共5页
会议地点 Kiryu(JP)
作者
Kohjiro Kobayashi; Kosuke Suzuki; Hiroshi Sakurai;
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作者单位

Advanced Technology Research Center, Gunma University, 1-5-1 Tenjin-cho, Kiryu, Gunma,376-8515, Japan;

Department of Production Science and Technology, Graduate School of Engineering, Gunma University, 1-5-1 Tenjin-cho, Kiryu, Gunma, 376-8515, Japan;

Department of Production Science and Technology, Graduate School of Engineering, Gunma University, 1-5-1 Tenjin-cho, Kiryu, Gunma, 376-8515, Japan;

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原文格式 PDF
正文语种 eng
中图分类
关键词
Autocorrelation function; Diatomic molecule; The DV-Xα method; Compton profile;

机译：自相关功能；双原子分子DV-Xα方法；康普顿简介;

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专利

1. Analysis of autocorrelation functions calculated from Compton profiles of a N _2molecule using the DV-X method [J] . Kobayashi K., Murayama K., Itou M., Journal of Physics, B. Atomic, Molecular and Optical Physics: An Institute of Physics Journal . 2012,第3期

机译：使用DV-X方法分析由N _2分子的康普顿谱计算的自相关函数
2. All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method [J] . Kyoung Koo Baeck, Yoon Sup Lee Bulletin of the Korean Chemical Society . 1991,第6期

机译：轻原子和双原子分子的全电子相对论SCF计算;使用相对论方法校正非相对论极限计算
3. Total Energy Calculation and Structure Optimization of Molecule by DV-Xα Method [J] . Katsumi NAKAGAWA Journal of computer chemistry . 2012,第4期

机译：DV-Xα法计算分子的总能量和优化结构
4. Calculation of Autocorrelation Functions Using the DV-Xα Method for 14 Electron Diatomic Molecules [C] . Kohjiro Kobayashi, Kosuke Suzuki, Hiroshi Sakurai International conference on advanced micro-device engineering . 2013

机译：使用14电子硅藻分子的DV-Xα方法计算自相关函数
5. Electronic structure calculations of solids using density-functional method. [D] . Salehpour, Mohammad Reza. 1991

机译：使用密度泛函方法计算固体的电子结构。
6. Similarities and differences for atomic and diatomic molecule adsorption on the B-5 type sites of the HCP(101̅6) surfaces of Co Os and Ru from DFT calculations [O] . Rees B Rankin 2019

机译：根据DFT计算CoOs和Ru的HCP（101̅6）表面B-5型位上原子和双原子分子吸附的异同
7. Relation between Cycle Performances and Electronic States of LiMn_2-_xM_xO₄ (M = Mn, Mg, Al, Co, Ni, Zn) using MEM/Rietveld and First-principles Calculation (DV-Xα method) [O] . Yuka ITO, Yasushi IDEMOTO, Nobuyuki KOURA 2004

机译：循环性能与LiMn _{2 - _{x m _{x o的关系_{4 （m = mn，mg，Al，Co，Ni，Zn）使用 mem / Rietveld 和第一原理计算（DV- xα方法）}}}}
8. An Improved Calculation of the Ideal Gas Thermodynamic Functions of Selected Diatomic Molecules [R] . C. C. Feber, C. C. Herrick 1967

机译：选择性双原子分子理想气体热力学函数的改进计算

Calculation of Autocorrelation Functions Using the DV-Xα Method for 14 Electron Diatomic Molecules

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