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An ab initio study of the Ar–HCN complex

✍ Scribed by Cybulski, Sławomir M.; Couvillion, Jacques; Kłos, Jacek; Chałasiński, Grzegorz


Book ID
120710077
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
437 KB
Volume
110
Category
Article
ISSN
0021-9606

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Ab initio crystal orbital study of HCN l
✍ M. Kertész; J. Koller; A. Ažman 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 266 KB

The energy band structure of an infinite hydrogen cyanide chain is calculated within the Hartree-Fock scheme for solids in the linear combination of atomic orbitals form using the STO-3G basis set. The hydrogen bond stabilization energy is 9.76 kcaI/moI for the most stable proton position considered