Gaussian orbital

https://doi.org/10.1351/goldbook.08171
Function centered on an atom of the form ϕ(r)∝xiyjzkexp⁡(−ζr2), used to approximate atomic orbitals in the LCAO-MO method.
Source:
PAC, 2022, 94, 353. (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021)) on page 424 [Terms] [Paper]
Citation: 'Gaussian orbital' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.08171 RIS BibTex EndNote
Div. IIITextXMLJSON