AB INITIO STUDY OF XOCLO3 (X=CL, F, AND H) - IMPLICATIONS FOR FORMATION OF CLOCLO3 IN THE STRATOSPHERE

Parthiban S.; Sumathi R.; Raghunandan BN.

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AB INITIO STUDY OF XOCLO3 (X=CL, F, AND H) - IMPLICATIONS FOR FORMATION OF CLOCLO3 IN THE STRATOSPHERE

机译：XOCLO3（X = CL，F和H）的从头开始研究-对平球体内CLOCLO3形成的影响

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Although OClO photolysis was one of the first photochemical reactions to be studied, the primary photochemistry of OClO still remains controversial. Several studies have demonstrated that Cl2O4 is one of the major photolysis products of OClO, in addition to ClO + O and ClOO Thus there is a need to analyze the chemical properties of Cl2O4 and its related species. In the present study we have investigated the equilibrium structures and harmonic vibrational frequencies of chlorine perchlorate (Cl2O4), fluorine perchlorate (FOClO3), and hydrogen perchlorate (HOClO3) at Hartree-Fock and MP2 levels using 6-31G* basis set. Normal mode analysis has been carried out using ab initio derived force fields at the correlation level for the 6-31G* basis set. The calculated frequencies of XOClO3 (X = Cl, F, and H) molecules are discussed in comparison with those determined from experiment and with the corresponding vibrations of Cl2O7. In addition, the paper draws attention to the possible role of Cl2O4 formation in the polar stratosphere with relevance to ozone layer depletion. [References: 32]

机译：尽管OClO光解是首先要研究的光化学反应之一，但OClO的主要光化学反应仍存在争议。几项研究表明，除了ClO + O和ClOO之外，Cl2O4是OClO的主要光解产物之一。因此，需要分析Cl2O4及其相关物种的化学性质。在本研究中，我们使用6-31G *基集研究了Hartree-Fock和MP2水平下高氯酸氯（Cl2O4），高氯酸氟盐（FOClO3）和高氯酸氢盐（HOClO3）的平衡结构和谐波振动频率。对于6-31G *基集，已使用从头算得出的力场在相关级别进行了正常模式分析。与通过实验确定的XOClO3（X = Cl，F和H）分子的频率以及相应的Cl2O7振动进行了讨论。此外，本文提请人们注意在极平流层中Cl2O4的形成与臭氧层消耗有关的可能作用。 [参考：32]

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《Journal of Geophysical Research. Biogeosciences》 |1997年第d11期|共9页
作者
Parthiban S.; Sumathi R.; Raghunandan BN.;
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正文语种 eng
中图分类地球物理学;
关键词
Ozone depletion; Halogen perchlorates; Chlorine perchlorate; Vibrational-spectra; Molecular-structure; Coupled-cluster; Mcmurdo-station; Clo; Product; Oclo;

机译：臭氧耗竭;高氯酸卤素;高氯酸氯;振动光谱;分子结构;耦合簇;Mcmurdo站;Clo;产品;Oclo;

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1. AB INITIO STUDY OF XOCLO3 (X=CL, F, AND H) - IMPLICATIONS FOR FORMATION OF CLOCLO3 IN THE STRATOSPHERE [J] . Parthiban S., Sumathi R., Raghunandan BN. Journal of Geophysical Research. Biogeosciences . 1997,第d11期

机译：XOCLO3（X = CL，F和H）的从头开始研究-对平球体内CLOCLO3形成的影响
2. On the evaluation of thermal corrections to gas phase ab initio relative energies: implications to the conformational analysis study of cyclooctane [J] . Helio F. Dos Santos, Willian R. Rocha, Wagner B. De Almeida Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2002,第1a2期

机译：关于气相从头算相对能量的热校正的评估：对环辛烷构象分析研究的启示
3. AB INITIO CHARACTERIZATION OF HBRO2 ISOMERS - IMPLICATIONS FOR STRATOSPHERIC BROMINE CHEMISTRY [J] . Lee TJ. Chemical Physics Letters . 1996,第5期

机译：HBRO2异构体的从头表征-对球膜溴化学的启示。
4. Ab initio studies of the reaction of silicon atoms withsilane, and implications for hot-wire CVD of amorphous silicon [C] . R. P. Muller, J. K. Holt, D. G. Goodwin The Meeting of the Electrochemical Society . 2001

机译：AB初始研究硅原子与硅烷的反应，并对无定形硅的热线CVD的影响
5. Laboratory studies of aerosol representative of the upper troposphere and lower stratosphere: Implications for polar stratospheric cloud and cirrus cloud formation [D] . Prenni, Anthony J. 2000

机译：代表对流层上层和平流层下层的气溶胶的实验室研究：对平流层极地云和卷云形成的影响
6. Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study [O] . Saadullah G. Aziz, Abdulrahman O. Alyoubi, Shaaban A. Elroby, 2015

机译：试图了解平流层溴物种的分解/异构通道：从头算和量子拓扑研究
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机译：在使用新的扩张型心肌病的患者缓和EPOSTERS1385Longitudinal应变评估加速DENSE sequence1407Simultaneous T1和T2与CABIRIA心脏定量：在4维流动的加速算法初始临床experience1423Head对头比较CMR1502Left心室功能和尺寸由混合心脏正电子发射断层摄影术评价 - 磁性共振：由两个modalities1510Left庭派生左室射血分数和心室体积的个体间的比较，在1.5和3特斯拉评估心血管磁共振 - 免费的年龄和性别effects1514Comparison呼吸心脏MRI径向技术标准的多屏气电影SSFP CMR技术的LV卷和Function1536Self-导航自由呼吸各向同性3D整个心脏相位敏感反转恢复磁共振导航仪没有检测右Ventricu心肌infarction1547Assessment的评估拉尔菌株使用心肌变形恢复半自动技术：初步经验和正常Values1586Tissue跟踪心肌变形分析和预测左室重构急性心肌infarction1589Investigating策略优化31P MRS临床心脏在3T：初始Results1620Quantitative标准的先天缺失的诊断心包心脏磁Resonance1632Widespread组织损伤急性心肌梗死时：证据先进CMR relaxometry1322Computed CT冠状动脉成像与压力心脏磁共振对症的管理吻合血管患者：成本效益研究（战略研究）1339Comparison低与高剂量钆布醇在1.5特斯拉晚钆增强成像的临床可行性，在中间型地贫心脏并发症的预测study1347Multi参数心脏核磁共振的前瞻性德穆尔心血管磁共振的ticenter Study1461Prognostic价值衍生心肌纤维化指标在住院的急性期CMR的心脏移植recipients1523The作用：改变基于CMR-paradigms1542Preoperative比分预测缺血性心脏衰竭patients1555Excellent响应速度外科左心室重建心脏再同步化后心室反应治疗与磁共振imaging1626The ECG导引作为心脏磁共振成像致心律失常性基板的在ST段抬高心肌infarction1340Pathological在风险评估经历在3.0T CMR T1映射的室性早搏contractions1649Comparison和血管造影APPROACH分数区域消融患者的预测左束支传导疾病的患者与非缺血性心肌病相关因素：心血管磁共振study1342Myocardial重塑和纤维化nonischaemic扩张型心肌病：在从在由心血管磁性resonance1622Persistent心肌炎症评估肥厚型心肌病的纤维化和收缩功能障碍之间心血管磁性resonance1411The协会由于心肌内出血景点在再灌注STEMI为先导，以不利的LV重塑 - 从低的多参数mapping1566Semiquantitative分析和高的b值DWI的见解为在心脏MRI检测冠状动脉疾病急性myocarditis1567Value在结节性硬化症complex1578Papillary肌肉初诊收缩期Dysfunction1570Usefulness心脏磁共振检测心肌水肿提供进一步的深入了解肥大心脏：心血管磁共振study1627Diagnostic和CMR定时的临床意义（早期与晚）患者肌钙蛋白阳性的急性冠脉综合征和通畅的冠状动脉：表1。

AB INITIO STUDY OF XOCLO3 (X=CL, F, AND H) - IMPLICATIONS FOR FORMATION OF CLOCLO3 IN THE STRATOSPHERE

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