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Empirical parameters for calculating cation–oxygen bond valences

✍ Scribed by Brown, I. D. ;Wu, K. K.

Book ID: 114523513
Publisher: International Union of Crystallography
Year: 1976
Weight: 318 KB
Volume: 32
Category: Article
ISSN: 0567-7408
DOI: 10.1107/s0567740876006869

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✍ Shiro Takashima 📂 Article 📅 1972 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 463 KB 👁 2 views

## Abstract An approximate __ab‐initio__ valence bond calculation of hydrogen bond energy was carried out and the results are discussed. The total bond energy of a simplified NH…O structure is calculated for various NH and N…O distances and the potential energy profiles are obtained. The hydrogen