A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3
β Scribed by Sergei N. Yurchenko; Miguel Carvajal; Andrey Yachmenev; Walter Thiel; Per Jensen
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 532 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0022-4073
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π SIMILAR VOLUMES
This paper reports the first theoretical treatment of the MgNC $ MgCN isomerization in the X2 S ΓΎ electronic ground state. Based on ab initio data, a global potential energy surface encompassing the MgNC and MgCN minima (which both correspond to linear geometries) has been constructed, and this surf
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