Ab Initio Molecular Orbital and Density Functional Studies on the Stable Structures and Vibrational Properties of trans - and cis -Azobenzenes
β Scribed by Kurita, Noriyuki; Tanaka, Shigenori; Itoh, Satoshi
- Book ID
- 120057923
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 145 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o
Molecular geometry optimization of % 'A, ground and several singlet and triplet excited states of SiCl, have been carried out at the RHF SCF level with 6-31G' basis set. For the ground 'Ai state, the computed bond length (R(Si-Cl) = 2.096 A), bond angle (KlSiCl = 101.19") and harmonic vibrational fr