Ab initio calculations on the ground-state symmetry of the 1-imidazolyl and 1-pyrazolyl radical
โ Scribed by K. van der Meer; J.J.C. Mulder
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- French
- Weight
- 474 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0040-4020
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The potential energy curves, dipole, quadrupole, octopole and hexadecapole moment functions of the ground X 'Z+ state of NO+ have been calculated at Hartree-Fock, CASSCF, MR-CI and MP2 levels using a [ Ss6p3d] basis set In addition, dipole polansablhtles have also been calculated at the HF and MP2 l
Llcctnc dlpole moment functions and radiahre tr;msiuon rates haw been calculated ior the X '~+state of BF and the Y z~\* swc oi BP irom MC SCF uavefunctlons. Both ale prcdickd to be strong emitters m the infrared. For BF\* the elcctromcally uvxed z~\* state. corrcspondmg to the coniigunuon lo' 2a'3