Student-Friendly Guide to Molecular Integrals
- Autores: Kevin V. Murphy, Justin M. Turney, Henry F. Schaefer III
- Localización: Journal of chemical education, ISSN 0021-9584, Vol. 95, Nº 9, 2018, págs. 1572-1578
- Idioma: inglés
- Texto completo no disponible (Saber más ...)
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Resumen
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.
