The dissociation energy of CaO

Ab initio calculations using a large STO basis set yield a dissociation energy of 4.07 ± 0.09 eV, suggesting that Irvin and Dagdigian's chemiluminescence value of 4.11 ± 0.07 eV is the most accurate value available.     

On incorporation of atomic correlation in transition-metal molecular calculations: NiH

The atomic correlation terms necessary to lead to anaccurate 4s²3d⁸-4s^t 3d⁹ separation for the Ni atom have been incorporated into all-electron MC SCF/Cl calculations for the X² Δ state of NiH. The calculated potential curve properties are significantly improved compared to calculations which dissociate to Hartree-Fock atoms.     

On the electron affinity of Cu atom

The electron affinity (EA) of the Cu atom is computed using large STO and GTO basis sets at several levels of correlation. The best computed value is 1     

Dissociative and associative attachment of NO to iron clusters

Electronic and geometrical structures of iron clusters with associative (FeNO, Fe2NO, Fe3NO, Fe4NO, Fe5NO, and Fe6NO) and dissociative (OFeN, OFe2N, OFe3N, OFe4N, OFe5N, and OFe6N) attachments of NO, as well as the corresponding singly negatively and positively charged ions, are computed using density functional theory with generalized gradient corrections. Both types of isomers are found to be stable and no spontaneous dissociation was observed during the geometry optimizations. The ground states correspond to dissociative attachment of NO for all iron clusters Fe(n), except for Fe and Fe+. All of the OFe(n)N clusters have ferrimagnetic ground states, except for OFe2N, OFe2N-, OFe4N, and OFe4N-, which prefer the ferromagnetic coupling. In the ferrimagnetic states, the excess spin density at one iron atom couples antiferromagnetically to the excess spin densities of all other iron atoms. Relative to the high-spin Fe(n) ground state, the lowest energy ferrimagnetic state quenches the total magnetic moments of iron clusters by 7, which is to be compared with a reduction in the magnetic moment of one in the lowest energy ferromagnetic states. Dissociation of NO on the iron clusters has a pronounced impact on the energetics of reactions; the Fe(n)NO+CO-->Fe(n)N+CO2 channels are exothermic while the OFe6N+CO--> Fe6N+CO2 channels are nearly thermoneutral.     

A low-energy passage for C+ + H2 → CH+(1Σ+) + H

Ab initio (SCF and CI) calculations have been performed for the linear approach (C_∝v) of C⁺ to H₂. For the ² Σ⁺ surface the saddle point and barrier height were determined. The interaction of the ²Σ⁺ and ²Π surfaces was investigated, leading to the conclusion that in near-C_∝v symmetry a low-energy path exists by which CH⁺¹ Σ⁺ can be formed, with negligible barrier in excess of endothermicity.