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Ab initiocrystal orbital studies on linear chains of H atoms

✍ Scribed by Miklos Kertesz; Jože Koller; Andrej Ažman


Publisher
Springer
Year
1976
Tongue
English
Weight
121 KB
Volume
41
Category
Article
ISSN
1432-2234

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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

Ab initio direct dynamics studies on the
✍ Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 240 KB 👁 2 views

The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy