Year: 2025
Type: article
Abstract: In this study, we use the Winmostar program to perform spectroscopic computations, with a special emphasis on analyzing the UV/vis and infrared (IR) spectra. This program offers advanced features to execute quantum chemistry calculations, conduct molecular dynamics simulations, and perform solid-state physics computations. Herein, experimental studies have been performed on five distinct molecules: chloromethane, chlorobenzene, p-chlorobenzoic acid, p-amino benzoic acid, and aluminum (1-amino-2-choloro-2-hydroxy-3-nitrocyclopropyl carbide), using the AM1 semi-empirical approach. UV-visible spectra have been obtained using CNDO, while IR spectra have been analyzed via a Hessian matrix with GAMESS. This program optimizes the calculating process and provides accurate outcomes for various computations.
Source: Afinidad
DOI: 10.55815/9800292
Authors: Rajjab Ali, Sahid Rafique, Zia Farooq Khan, Muhammad Aadil, Sobhy M. Ibrahim, Khaled H. Mahmoud
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4414351669
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