Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2 center dot center dot center dot (H2O)n (n=1-2) hydrogen bonded complexes

Alongi KS; Dibble TS; Shields GC; Kirschner KN

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Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2 center dot center dot center dot (H2O)n (n=1-2) hydrogen bonded complexes

机译：HO2中心点中心点中心点（H = 2）n（n = 1-2）氢键配合物的势能面探索，大气浓度预测和振动光谱预测

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The hydroperoxy radical (HO2) plays a critical role in Earth's atmospheric chemistry as a component of many important reactions. The self-reaction of hydroperoxy radicals in the gas phase is strongly affected by the presence of water vapor. In this work, we explore the potential energy surfaces of hydroperoxy radicals hydrogen bonded to one or two water molecules, and predict atmospheric concentrations and vibrational spectra of these complexes. We predict that when the HO2 concentration is on the order of 10(8) molecules(.)cm(-3) at 298 K, that the number of HO2 center dot center dot center dot H2O complexes is on the order of 107 molecules(.)cm(-3) and the number of HO2 center dot center dot center dot(H2O)(2) complexes is on the order of 10(6) molecules(.)cm(-3). Using the computed abundance of HO2 center dot center dot center dot H2O, we predict that, at 298 K, the bimolecular rate constant for HO2 center dot center dot center dot H2O + HO2 is about 10 times that for HO2 + HO2.

机译：氢过氧自由基（HO2）作为许多重要反应的组成部分，在地球大气化学中起着至关重要的作用。气相中氢过氧自由基的自反应受水蒸气的存在强烈影响。在这项工作中，我们探索氢键于一个或两个水分子的氢过氧自由基的势能表面，并预测这些配合物的大气浓度和振动光谱。我们预测，当在298 K下HO2浓度约为10（8）个分子（。）cm（-3）时，HO2中心点中心点中心点H2O络合物的数量约为107个分子（。）厘米（-3）和HO2中心点中心的点中心的点（H 2 O）的数目（2）配合物是10（6）的分子（量级）厘米（-3）。使用计算出的HO2中心点中心点中心点H2O的丰度，我们预测在298 K时，HO2中心点中心点中心点H2O + HO2的双分子速率常数约为HO2 + HO2的双分子速率常数。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第10期|共6页
作者
Alongi KS; Dibble TS; Shields GC; Kirschner KN;
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HO2-CENTER-DOT-H2O RADICAL COMPLEX; DENSITY-FUNCTIONAL THEORY; WATER CLUSTERS (H2O)(N); APNO MODEL CHEMISTRIES; COMPLETE BASIS SET-QB3; SELF-REACTION; AB-INITIO; GAS-PHASE; MATRIX-ISOLATION; HO2-H2O COMPLEX;

机译：HO2-CENTER-DOT-H2O自由基络合物;密度泛函理论;水团簇（H2O）（N）;APNO模型化学;完全基础SET-QB3;自反应;AB INITIIO;GAS-PHASE;矩阵分离;HO2-H2O络合物;

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1. Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2 center dot center dot center dot (H2O)n (n=1-2) hydrogen bonded complexes [J] . Alongi KS, Dibble TS, Shields GC, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第10期

机译：HO2中心点中心点中心点（H = 2）n（n = 1-2）氢键配合物的势能面探索，大气浓度预测和振动光谱预测
2. Ab initio prediction of the vibrational spectrum of the hydrogen bonded complex O2N center dot center dot center dot HONO2 [J] . Dimitrova Y. Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2003,第9期

机译：氢键复合物O2N中心点中心点中心点HONO2振动光谱的从头算预测
3. Microsolvation of hydrogen sulfide: Exploration of H2S center dot(H2O)(n) and SH-center dot H3O+(H2O)(n-1) (n=5-7) cluster structures on ab initio potential energy surfaces by the scaled hypersphere search method [J] . Maeda S, Ohno K The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第13期

机译：硫化氢的微溶剂化：通过缩放超球搜索，探索从头算势能面上的H2S中心点（H2O）（n）和SH中心点H3O +（H2O）（n-1）（n = 5-7）簇结构方法
4. Comparative investigation of quantum-dot-like localization centers in InGaN quantum well and quantum dot structures [C] . K. Sebald, H. Lohmeyer, J. Gutowski, Symposium on GaN, AIN, InN and Related Materials . 2006

机译：IngaN量子阱和量子点结构中量子点状定位中心的比较研究
5. Exploration of the Potential Energy Surfaces Prediction of Atmospheric Concentrations and Prediction of Vibrational Spectra for the HO2···(H2O)n (n=1-2) Hydrogen Bonded Complexes [O] . Kristin S. Alongi, Theodore S. Dibble, George C. Shields, -1

机译：HO2···（H2O）n（n = 1-2）氢键配合物的势能面探索大气浓度预测和振动光谱预测
6. 1 Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO2···(H2O)n (n=1-2) Hydrogen Bonded Complexes [O] . Kristin S. Alongi, A Theodore S. Dibble, B George C. Shields*a, 2015

机译：1 HO2···（H2O）n（n = 1-2）氢键复合物的势能面，大气浓度预测和振动光谱预测

Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2 center dot center dot center dot (H2O)n (n=1-2) hydrogen bonded complexes

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