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Leslie Glasser1, László von Szentpály

  • 1Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, Western Australia 6845, Australia. l.glasser@exchange.curtin.edu.au

概括

本研究引入了一种新方法来计算具有共价键的固体的格子潜在能量,通过使用部分原子电荷和调整的参考能量来提高准确性. 这些发现建立了分子和晶格能量之间的线性关系,以改善预测.

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