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ERIC Number: EJ1195695
Record Type: Journal
Publication Date: 2018-Sep
Pages: 7
Abstractor: As Provided
ISSN: ISSN-0021-9584
Student-Friendly Guide to Molecular Integrals
Murphy, Kevin V.; Turney, Justin M.; Schaefer, Henry F., III.
Journal of Chemical Education, v95 n9 p1572-1578 Sep 2018
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.
Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail:; Web site:
Publication Type: Journal Articles; Guides - Classroom - Learner; Guides - Classroom - Teacher
Education Level: Higher Education; Postsecondary Education
Audience: Students; Teachers
Language: English
Sponsor: N/A
Authoring Institution: N/A