A density functional theory study on the low-lying states of CrO 2

A density functional theory study was carried out on the structures and harmonic vibrational frequencies of the low-lying states of CrO2 using several density functional methods with various basis sets of different quality including all-electron basis sets (3-21G and 6-311+G*) and effective core potentials ones. At all levels of calculations employed, the inserted dioxide with 3B1 state in C2v symmetry is found to be the most stable. Other low-lying stable states with possible side-on, end-on and inserted structures were also located on the potential energy surface of CrO2. The results obtained here are in fair agreement with experimental data, when available, and serve as predictions otherwise.