Electronic structure of cations X-OH2+ (X = C,N,O)

Panin AI.; Tulub AV.

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Electronic structure of cations X-OH2+ (X = C,N,O)

机译：电子结构阳离子X-OH2 +（X = C，N，O）

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RHF(UHF)+MP2 and CASSCF calculations of potential energy surfaces' sections of cations X-OH2+ (X = C, N, O) and corresponding neutral particles are performed. It is shown that all cations should be relatively stable both with respect to X-O bond breaking and intramolecular rearrangements. Reactions of electron capture by these cations are also studied. (C) 2000 John Wiley & Sons, Inc. [References: 14]

机译：进行阳离子X-OH2 +（X = C，N，O）和相应的中性颗粒的潜在能量表面的rhF（UHF）+ MP2和CASSCF计算。结果表明，对于X-O键断裂和分子内重排，所有阳离子应相对稳定。还研究了这些阳离子的电子捕获反应。（c）2000 John Wiley＆Sons，Inc。[参考文献：14]

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来源
《International Journal of Quantum Chemistry》 |2000年第2期|共9页
作者
Panin AI.; Tulub AV.;
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作者单位

St Petersburg State Univ Dept Chem Quantum Chem Grp Prospect 2 St Petersburg 198904 Russia.;

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原文格式 PDF
正文语种 eng
中图分类结构化学;
关键词
Potential energy surfaces; Reactions; Metastable particles; Oxygen atom transfer; Water oxide; Hydrogen-peroxide;

机译：潜在的能量表面;反应;亚稳颗粒;氧原子转移;氧化氮;过氧化氢;

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1. Electronic structure of cations X-OH2+ (X = C,N,O) [J] . Panin AI., Tulub AV. International Journal of Quantum Chemistry . 2000,第2期

机译：电子结构阳离子X-OH2 +（X = C，N，O）
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Electronic structure of cations X-OH2+ (X = C,N,O)

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