Let Students Derive, by Themselves, Two-Dimensional Atomic and Molecular Quantum Chemistry from Scratch

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• 作者：Yingbin Ge
• 刊名：Journal of Chemical Education
• 出版年：2016
• 出版时间：December 13, 2016
• 年：2016
• 卷：93
• 期：12
• 页码：2033-2039
• 全文大小：410K
• ISSN：1938-1328

文摘

Hands-on exercises are designed for undergraduate physical chemistry students to derive two-dimensional quantum chemistry from scratch for the H atom and H₂ molecule, both in the ground state and excited states. By reducing the mathematical complexity of the traditional quantum chemistry teaching, these exercises can be completed independently by students who have basic calculus skills. Students are expected to convert the Laplacian into the polar coordinates; solve the Schrödinger equations for the two-dimensional H atom; write out the electron configurations and atomic terms for many-electron atoms; solve the Schrödinger equations for the H₂ molecule; obtain its potential energy surfaces in the ground state and excited states; examine the individual kinetic, attractive, and repulsive energy components; and plot and visualize the bonding and antibonding molecular orbitals of the two-dimensional H₂. In summary, various exercises are designed for students to derive quantum chemistry for atoms and molecules in two dimensions, from scratch, by themselves. These exercises help reinforce students’ understanding of quantum chemistry of real atoms and molecules in three dimensions; they also challenge students to derive quantum chemistry for a fictitious two-dimensional world and to critically evaluate the validity of their derivations. These challenges may help students climb up Bloom’s Taxonomy Pyramid of educational objectives toward its highest levels: synthesis of new knowledge and critical evaluation.