SCF Cycle Convergence, Structure Optimization, and Vibrational Modes of Coumarin (α-Benzopyrone) - Volume 5 Number 3 (Jul. 2015) - IJAPM
Volume 5 Number 3 (Jul. 2015)
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IJAPM 2015 Vol.5(3): 206-217 ISSN: 2010-362X
doi: 10.17706/ijapm.2015.5.3.206-217

SCF Cycle Convergence, Structure Optimization, and Vibrational Modes of Coumarin (α-Benzopyrone)

G. Babaji
Abstract—Coumarin is a natural compound found in many plants. It has been successfully employed in dye lasers, and since 1996 it’s potentiality in the development of a high efficiency dye sensitized solar cell is being investigated. In this work, the Fritz-Haber Institut ab initio Molecular Dynamic Simulation code, FHI-aims was used to investigate the convergence of the Self-Consistency Field Cycle, obtain the most stable ground state atomic coordinates, and to generate and analyze the vibrational modes of coumarin (α-Benzopyrone. The exchange-correlation interactions are treated by the Linear Density Approximation. The ground state total energy of the molecule was found to be – 13531.52 eV. The result of the vibrational modes analysis confirmed that the optimized geometry is indeed a local minimum and not a saddle point. A total of 51 vibrational modes are identified with highest IR absorption of 14.15 D2Å -2 at 1789.57 cm-1. An important finding of the Self-Consistency Field Cycle convergence shows an error in the FHI-aims user manual.

Index Terms—Coumarins, density functional theory, molecular dynamics.

The author is with the Department of Physics, Bayero University, Kano, Nigeria (email: gbabaji.phy@buk.edu.ng).

Cite: G. Babaji, "SCF Cycle Convergence, Structure Optimization, and Vibrational Modes of Coumarin (α-Benzopyrone)," International Journal of Applied Physics and Mathematics vol. 5, no. 3, pp. 206-217, 2015.

General Information

ISSN: 2010-362X
Frequency: Bimonthly (2011-2014); Quarterly (Since 2015)
DOI: 10.17706/IJAPM
Editor-in-Chief: Prof. Haydar Akca
Abstracting/ Indexing: Index Copernicus, EI (INSPEC, IET), Chemical Abstracts Services (CAS), Electronic Journals Library, Nanowerk Database, Google Scholar, EBSCO, and ProQuest
E-mail: ijapm@iap.org
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