Nonempirical models for assessing thermal properties of nonlinear triatomic molecules of the form XY₂

Abstract The current study explores computational models developed using the improved Scarf potential and harmonic oscillator to simulate vibrational modes in nonlinear polyatomic systems. These models are derived from the partition functions of the system and are designed to predict molar Gibbs fre...

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Detalhes bibliográficos

Principais autores:	E. S. Eyube, D. Yabwa, C. A. Onate, E. K. Makama, A. M. Tahir, E. Omugbe, C. R. Makasson, U. Umar
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Nature Portfolio 2025-10-01
Colecção:	Scientific Reports
Assuntos:	Polyatomic molecules Partition functions, symmetric, asymmetric, and bending vibrational modes Thermodynamic models Degeneracy
Acesso em linha:	https://doi.org/10.1038/s41598-025-04656-3
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