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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| Principais autores: | , , , , , , , |
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| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
Nature Portfolio
2025-10-01
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| 叢編: | Scientific Reports |
| 主題: | |
| 在線閱讀: | https://doi.org/10.1038/s41598-025-04656-3 |
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