High-Level Ab Initio Computational Study of Acetylene Radical Cation and Anion Decomposition Process

Branko S. Jursic

首页> 外文期刊>International Journal of Quantum Chemistry >High-Level Ab Initio Computational Study of Acetylene Radical Cation and Anion Decomposition Process

【24h】

High-Level Ab Initio Computational Study of Acetylene Radical Cation and Anion Decomposition Process

机译：乙炔自由基和阴离子分解过程的高级从头计算研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The complete basis set and Gaussian ab initio exploration of the radical cation and the radical anion potential energy surface for the acetylene-vinylidene rearrangement was presented. Several minima and transition-state structures are located on the potential energy surface. Stability of the molecular species on the potential energy surface was evaluated through their relative energies, ionization potentials, electron affinities, proton affinities, bond dissociation energies, and activation barriers. The possibility to generate the vinylidene radical cation, the vinylidene radical anion, and consequently, neutral vinylidene was discussed.

机译：提出了乙炔-亚乙烯基重排的自由基阳离子和自由基阴离子势能面的完整基础集和从头开始的探索。几个最小和过渡态结构位于势能表面上。通过它们的相对能，电离能，电子亲和力，质子亲和力，键解离能和活化势垒来评估分子种类在势能表面上的稳定性。讨论了生成亚乙烯基自由基阳离子，亚乙烯基自由基阴离子以及中性亚乙烯基的可能性。

著录项

来源
《International Journal of Quantum Chemistry》 |1999年第6期|共9页
作者
Branko S. Jursic;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类结构化学;
关键词
Ab initio; radical cation; radical ion; acetylene rearrangement;

机译：从头算;自由基阳离子;自由基离子;乙炔重排;

相似文献

外文文献
中文文献
专利

1. High-Level Ab Initio Computational Study of Acetylene Radical Cation and Anion Decomposition Process [J] . Branko S. Jursic International Journal of Quantum Chemistry . 1999,第6期

机译：乙炔自由基和阴离子分解过程的高级从头计算研究
2. An ab Initio Computational Molecular Orbital Study of Radical, Protonated Radical (Radical Cation), and Carbocation Species That Have Been Proposed in Mechanisms for the Transfer Process in the Enzyme-Coenzyme B12-Catalyzed Dehydration of 1,2-Dihydro [J] . Philip George, Jenny P. Glusker, Charles W. Bock Journal of the American Chemical Society . 1997,第30期

机译：自由基，质子化自由基（自由基阳离子）和碳正离子物种的从头算分子轨道研究，这些酶在酶-辅酶B12催化1,2-二氢脱水过程中的转移机理中被提出
3. Nitromethyl Radical,Cation,and Anion.A Neutralization and Electron Photodetachment-Reionization Mass Spectrometric and ab Initio Computational Study of [C,H_2,N,O_2]Isomers [J] . Miroslav Polasek, Frantisek Turecek The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第8期

机译：硝基甲基自由基，阳离子和阴离子。[C，H_2，N，O_2]异构体的中和和电子光解离电离质谱和从头算计算
4. COMPUTATIONAL STUDIES OF DECOMPOSITION REACTIONS OF 1,4-DIPHENYL-2,3-DIOXABICYCLO2.2.2OCTANE RADICAL CATION GENERATED BY PHOTOINDUCED ELECTRON TRANSFER [C] . Ryoichi Akaba, Yasuomi Kiyota, Shoichi Nishimoto, Proceedings vol.2004-10; International Manuel M. Baizer Symposium in Honor of Dennis H. Evans and Masao Tokuda and Meeting of the Electrochemical Society; 20040509-14; San Antonio,TX(US) . 2004

机译：光诱导电子转移产生的1,4-二苯基-2,3-二氧杂双环2.2.2辛基自由基分解反应的计算研究
5. Photoionization and Photoelectron Studies of Transient Molecules and Radicals & High-level ab initio Calculations of Molecular Energetic and Spectroscopic Properties and Benchmarking with Experiments [D] . Lam, Chow-shing 2011

机译：瞬态分子和自由基的光电离和光电子研究以及分子能级和光谱性质的高级从头计算和实验基准
6. Does Al4H14— cluster anion exist? High-level ab initio study [O] . Jerzy Moc -1

机译：是否存在Al4H14-团簇阴离子？高级从头算研究
7. Does Al4H 14 — cluster anion exist? High-level ab initio study [O] . Jerzy Moc 2012

机译：是否存在Al4H 14-团簇阴离子？高级从头算研究
8. Ab Initio Computational Chemical Studies of Molecular Processes and Decomposition in Ammonium Perchlorate [R] . White, A. 2004

机译：高效氯酸铵分子过程和分解的从头计算化学研究

High-Level Ab Initio Computational Study of Acetylene Radical Cation and Anion Decomposition Process

摘要

著录项

相似文献

相关主题

期刊订阅