An ab initio study of bonding trends in the series BO 33-, CO 32-, NO 3- and O 4(D 3h)
Abstract
Hartree-Fock 6-31G* calculations of the bond lengths and vibrational frequencies of the title series show a bond-length minimum and frequency maximum at nitrate. The same trends are observed with STO-3G calculations, in contrast to earlier work by Jubert and Varetti. The high-lying, trigonal planar tetraoxygen is found to be locally stable. CASSCF calculations on O 4(D 3h) predict a bond length of 132 pm and a heat of formation 7 (1) eV above 2O 2 and 3 (1) eV below 4O( 3P), in good agreement with the EXRHF2 calculations of Røeggen and Wisløff Nielsen.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- May 1989
- DOI:
- 10.1016/0009-2614(89)87273-2
- Bibcode:
- 1989CPL...157..415H