화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.24, 11685-11687, 1999
On the ground electronic state of MoO+: Upgrade density functional theory calculations
Density functional theory calculations for MoO+ with the new BPW91 exchange-correlation functional are reported and compared to recent experimental results regarding electronic states and bonding in the cation. In variance to the local and previous versions of nonlocal functionals, BPW91 gives proper description of the ground state of MoO+ and ionization potentials of MoO in very good agreement with the experiment.