Student-Friendly Guide to Molecular Integrals

• Published in: Journal of chemical education Vol. 95; no. 9; pp. 1572 - 1578
• Main Authors: Murphy, Kevin V, Turney, Justin M, Schaefer, Henry F
• Format: Journal Article
• Language: English
• Published: Easton American Chemical Society and Division of Chemical Education, Inc 11.09.2018; Division of Chemical Education, Inc; American Chemical Society
• Subjects: Chemistry; College Science; Computational Chemistry; Computer-Based Learning; Graduate Education/Research; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Integrals; MO Theory; Molecular Structure; Organic chemistry; Physical Chemistry; Programming languages; Quantum Chemistry; Reading instruction; Science Instruction; Teachers; Teaching Methods; Theoretical Chemistry; Undergraduate Students; Upper-Division Undergraduate; Graduate Education/Research; Quantum Chemistry; Upper-Division Undergraduate; Physical Chemistry; Theoretical Chemistry; MO Theory; Computer-Based Learning; Computational Chemistry
• ISSN: 0021-9584; 1938-1328
• DOI: 10.1021/acs.jchemed.8b00255

Preceding even the Hartree–Fock method, molecular integrals are the very foundation upon which quantum chemical molecular modeling depends. Discussions of molecular integrals are normally found only in advanced and technical texts or articles. The objective of the present article is to provide less experienced readers, or students in a physical/computational chemistry course, a thorough understanding of molecular integrals. Through a series of detailed Handouts, the student/reader can participate in the derivation of molecular integrals, and in turn implement them in computer code. Hartree–Fock theory is discussed in enough detail to motivate the molecular integrals and address such topics as the atomic orbital basis. An introduction to the programming language of choice, Python3, is provided, tailored toward developing the essential skills necessary for implementing molecular integrals. The article is intended to be useful not only to instructors of physical/computational chemistry, but also to any reader who has independently sought a primer on this elusive subject.