Volume 110, Issue 24, 22 June 1999
Index of content:
110(1999); http://dx.doi.org/10.1063/1.479112View Description Hide Description
The Gaussian-2 method (G2) is modified by deleting the empirical high-level correction and instead using empirical coefficients to extrapolate to full configuration interaction and an infinite basis set. The resulting method, called multicoefficient Gaussian-2 (MCG2) is less expensive than G2 but a factor of 1.7 more accurate for molecules composed of H and first-row atoms.
110(1999); http://dx.doi.org/10.1063/1.479113View Description Hide Description
Two-color multiphoton ionization spectra of gaseous nitric oxide via a single Zeeman sublevel in the state were measured in magnetic fields up to 10 T. The Zeeman effect on high-lying Rydberg states and Landau levels above an ionization potential corresponding to the vibrational level of cation were observed. Landau level spacing gradually decreased with increasing energy, reflecting the transition from the quasi-Landau level to the Landau level. The broadness of the band due to the transition to the Landau level is discussed based on ionization mechanism.
110(1999); http://dx.doi.org/10.1063/1.479114View Description Hide Description
Density functional theory calculations for 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 and ionization potentials of MoO in very good agreement with the experiment.