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- Lindh, Roland, 1958-, et al.
(författare)
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A theoretical study of the diffuseness of the V(1B1u) state of planar ethylene
- 1989
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 35:6, s. 813-825
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Tidskriftsartikel (refereegranskat)abstract
- The ground (N) state and the 1B1u(V) excited state of planar ethylene have been studied at the CPF and MR-SDCI levels of theory, using an extended CGTO basis set of the ANO type. The investigation especially addresses the near-degeneracy problem in the ground state and the coupling between the diffuse character of the π* orbital and the amount of correlation included in the wave function of the V state. The MR-SDCI results yield a vertical excitation energy in the range 7.8–8.0 eV, whereas the CPF result is 7.9 eV. The best MR-SDCI result for 〈1π*‖z2‖1π*〉 is 7.8, whereas CPF calculations based on MR-SDCI INOS give the value 6.7. It is clear from the results that these numbers have not converged and that more extended calculations than was possible in the present work would yield an even more compact wave function.
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| 3. |
- Paul, Jan, et al.
(författare)
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Cluster calculations of the H2O/Pt(111) system
- 1983
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 23:4, s. 1231-1238
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Tidskriftsartikel (refereegranskat)abstract
- The electronic interaction between water and a Pt(111) surface as evaluated for different Ptx(H2O)y clusters is discussed. Hartree-Fock-Slater (HFS) one-electron ground state energies, ionization potentials, partial densities of states, and Mulliken occupation numbers are related to bonding shifts, as well as initial and final state screening for different orientations of the molecule. The formation of Pt--H2O bonds are sensitive to the orientation since surface oriented H atoms bridge the spatial separation between O 2p and Pt 5d orbitals and thus increase the intermixing of metal and adsorbate orbitals. The dipole moment and the net charge of the H2O molecule is also discussed. Finally, approximations of the metal-H2O potential for use in statistical models of the liquid-metal interface are suggested.
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