Calculations are reported for the symmetric bending and stretching vibrational states of H30f and D30' including coupling between these two modes. The calculations were carried out by using a potential surface calculated by the SCT Cl method and expressed in terms of symmetric internal coordinates\_
✦ LIBER ✦
The role of d functions in ab-initio calculations: Part 1. The deformation densities of H3NSO3 and SO−3
✍ Scribed by D.W.J. Cruickshank; M. Eisenstein
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 892 KB
- Volume
- 130
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
An ab initio calculation of symmetric be
✍
Norihiro Shida; Kiyoshi Tanaka; Kimio Ohno
📂
Article
📅
1984
🏛
Elsevier Science
🌐
English
⚖ 303 KB
Ab Initio Calculations of the Rotational
✍
Joseph J. BelBruno
📂
Article
📅
1997
🏛
John Wiley and Sons
🌐
English
⚖ 139 KB
👁 2 views
The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58Њ and 89.32Њ, respectively. The barriers
AB initio calculations of the molecular
✍
Tae-Kyu Ha; M.-T. Nguyen; L.G. Vanquickenborne
📂
Article
📅
1982
🏛
Elsevier Science
🌐
English
⚖ 455 KB
Molecular structure and conformation of
✍
Leonid S. Khaikin; Lev V. Vilkov; James E. Boggs
📂
Article
📅
1988
🏛
Elsevier Science
🌐
English
⚖ 778 KB
AB initio calculations of the molecular
✍
Tae-Kyu Ha; M.-T. Nguyen; L.G. Vanquickenborne
📂
Article
📅
1982
🏛
Elsevier Science
🌐
English
⚖ 454 KB
Modern Friedel—Crafts Chemistry. Part 27
✍
Ali A. Khalaf; Ibrahim M. Awad; Talaat I. El-Emary; Hassan A. K. Abd El-Aal
📂
Article
📅
2007
🏛
John Wiley and Sons
⚖ 26 KB
👁 1 views