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ERIC Number: EJ1460186
Record Type: Journal
Publication Date: 2024-Mar
Pages: 9
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: EISSN-1938-1328
Available Date: 0000-00-00
VibHam: A Classroom Tool for Predicting the Rovibrational Spectra of Diatomic Molecules beyond the Harmonic Oscillator Approximation
Journal of Chemical Education, v101 n3 p1310-1318 2024
VibHam is an adaptable and user-friendly program designed for advanced diatomic molecule spectroscopy beyond the harmonic oscillator approximation. It employs numerical solutions to the rovibrational Schrödinger equation, accurately reproducing spectroscopic constants and offering insights into rovibrational wave functions, energy levels, and simulated spectra generation. Using user-defined potential energy curves, VibHam fits a power series to [xi] = R - R[subscript e]. The resulting power series fitting parameters are used to populate vibrational Hamiltonian matrices, enabling the determination of rovibrational wave functions and energy levels. The program provides comprehensive data on rovibrational characteristics, including spectroscopic constants, rovibrational excitations, and classical turning points. With an intuitive graphical user interface, VibHam is an invaluable tool for students and researchers seeking a deeper understanding of diatomic molecule spectroscopy. Additionally, it facilitates visualization of rovibrational wave functions and allows modeling of excitations at different temperatures, aiding the simulation of emission and absorption spectra. Demonstrated through CO and HF examples, VibHam showcases exceptional performance, supported by its utilization in tailored classroom activities that underscore its educational value.
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 - Research
Education Level: N/A
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A
Author Affiliations: N/A