ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio SCF and CI calculations using a double-zeta plus polarization basis set have been carried out on the trichlorine radical Cl3 to determine its electronic structure. The minimum in energy is determined for a bent structure at a bond angle of 146° and bond lengths of 2.18 Å (SCF) or 2.22 Å (CI). At linear geometry a 2Πu state is found to be lowest, approximately 7 kcal above the bent minimum, followed by a 2∑g+ state, which is around 4 kcal higher. This situation suggests that already for low quantum numbers a complex vibrational pattern in the Cl3 infrared spectrum is to be expected due to spin-orbit coupling as well as coupling of electronic, vibrational, and rotational motion.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300307
