ERIC Number: EJ1458806
Record Type: Journal
Publication Date: 2024-Jan
Pages: 9
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: EISSN-1938-1328
Density Functional Calculations on H[subscript 2] Using 1"s" Slater Type Orbitals
Choirun Nisaa Rangkuti; Suci Faniandari; A. Suparmi; Yanoar Pribadi Sarwono
Journal of Chemical Education, v101 n1 p172-180 2024
As a widely applied theory that has found success across many fields, density functional theory (DFT) is largely taught. Typically, the most effective way to convey DFT concepts is through illustrative examples that are currently lacking in available resources. In this work, we demonstrate total energy calculations for H[subscript 2] using 1"s" Slater type orbitals (STOs) within the framework of DFT. The molecular orbitals are constructed from a linear combination of 1"s" STOs centered on each atom. Using the Kohn-Sham equation, an equivalent expression for total energy, based on Kohn-Sham orbital eigenvalues, is given, aligning with that of the Hartree-Fock method. Detailed evaluations of Slater and X-Alpha exchange energies are presented along with a plotted potential energy surface and variations in density. Comparison with STO-"n"G basis sets not only supports the current work but also demonstrates the superiority of 1"s" STO over them. These features are included in the H[subscript 2] Jupyter Notebook which is freely accessible at https://github.com/choirunnr/dft-h2-1s. Additionally, the H[subscript 2] Jupyter Notebook was assessed for its implementation, receiving largely positive responses. Consequently, this work offers a valuable complement to existing teaching resources and strategy.
Descriptors: Scientific Concepts, Molecular Structure, Science Education, Chemistry, Energy, Visual Aids, Computer Software
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: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: N/A
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A