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
✦ LIBER ✦
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
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initio crystal orbital study of HCN l
✍
M. Kertész; J. Koller; A. Ažman
📂
Article
📅
1976
🏛
Elsevier Science
🌐
English
⚖ 266 KB
Ab initio molecular orbital study on the
✍
Hiraoka, Yishiko Someya; Mashita, Masao; Tada, Tsukasa; Yoshimura, Reiko
📂
Article
📅
1993
🏛
Elsevier Science
🌐
English
⚖ 257 KB
Ab initio studies on hydrogen bonded cha
✍
Alfred Karpfen
📂
Article
📅
1980
🏛
Elsevier Science
🌐
English
⚖ 523 KB
On the role of symmetry in the ab initio
✍
Roberto Dovesi
📂
Article
📅
1986
🏛
John Wiley and Sons
🌐
English
⚖ 891 KB
Be2+V-Dipole and Adsorptivity of Atomic
✍
Ahmed S. Shalabi; Ahmed M. El-Nahas; Amany A. Shalabi
📂
Article
📅
2000
🏛
Springer-Verlag
🌐
English
⚖ 124 KB
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