Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.

Electronic structures and molecular constants of the ground (7)Sigma(+) and low-lying A (7)Pi and a (5)Sigma(+) electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C(infinity v) symmetry using Slater-type basis sets. To correctly describe the (7)Sigma(+) electronic ground state, X (7)Sigma(+), at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B (7)Sigma(+) excited state. The A (7)Pi and a (5)Sigma(+) states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only.

Site identification of carboxyl groups on graphene edges with Pt derivatives.

Although chemical functionalization at carboxyl groups of nanocarbons has been vigorously investigated and the identities and quantities of the carboxyl groups have been well studied, the location of carboxyl groups had not previously been clarified. Here, we show that site identification of carboxyl groups is possible by using Pt-ammine complex as a stain. After Pt-ammine complexes were mixed with graphenes in ethanol, many Pt-ammine complex clusters with an average size of about 0.

Ab initio calculation of the electronic structures of the 3Phi ground and 5Phi excited states of CoH.

The electronic structures and the spectroscopic constants of the electronic ground 3Phi and low-lying 5Phi electronic excited states of the CoH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI)+Davidson's correction (Q) calculations and size-consistent multireference coupled pair approximation (MRCPA) calculations. Calculations were performed under Cinfinityv symmetry using Slater-type basis functions. The electronic ground state was confirmed to be the 3Phi state.