Cl2O4 in the Stratosphere: A Collaborative Computational Physical Chemistry Project
Cl2O4 in the Stratosphere: A Collaborative Computational Physical Chemistry Project
复制标题
平流层中的 Cl2O4：一个协作计算物理化学项目
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
D. M. Whisnant
中科院分区：
文献类型：
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作者：
Lisa Lever;J. Howe;D. M. Whisnant
计算软件正在成为化学的主流，应该引入本科课程。本文介绍了一个合作的计算项目，涉及Cl 2 O 4的平流层臭氧退化的影响。该项目将适合于物理化学，高级无机化学，以及高级综合实验室或环境化学课程。在最初的WWW搜索平流层臭氧信息后，学生使用群论，文献中的IR和拉曼光谱数据，以及形式电荷来确定Cl 2 O 4最可能的结构。然后，他们使用不同基组的RHF计算的汇总结果来研究改变基组对该分子结构的从头计算的影响。在该项目的下一阶段，学生们汇集了MP2/6- 31 G（d）水平计算的结果，以预测可能的臭氧破坏反应的自发性。在最后一个阶段，他们参与了一个在线...
Computational software is moving into the chemistry mainstream and should be introduced into the undergraduate curriculum. This paper describes a collaborative computational project involving the implications of Cl2O4 for the stratospheric degradation of ozone. The project would be appropriate for physical chemistry, advanced inorganic chemistry, and an upper-level integrated laboratory or environmental chemistry course. After an initial WWW search for information on stratospheric ozone, students use group theory, IR and Raman spectra data from the literature, and formal charges to determine the most likely structure of Cl2O4. They then use pooled results of RHF calculations with different basis sets to study the effect of changing basis sets on ab initio calculations of the structure of this molecule. In the next phase of the project, the students pool results of MP2/6-31G(d) level calculations to predict the spontaneity of a possible ozone-destroying reaction. In the last phase, they engage in an online...