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A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
Science, 2011Jin Suntivich +4 more
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
, 1980R. Krishnan +3 more
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The influence of polarization functions on molecular orbital hydrogenation energies
, 1973P. C. Hariharan, J. Pople
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1977
Now we return to H2+ and reexamine the bond wave function in another light. We found that φA +φB gave an energy (internuclear repulsion plus expectation value of the Hamiltonian) that, as a function of R, passed through a minimum, thus predicting a stable molecule. Here, φA and φB were 1s atomic orbitals centered on nuclei A and B.
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Now we return to H2+ and reexamine the bond wave function in another light. We found that φA +φB gave an energy (internuclear repulsion plus expectation value of the Hamiltonian) that, as a function of R, passed through a minimum, thus predicting a stable molecule. Here, φA and φB were 1s atomic orbitals centered on nuclei A and B.
openaire +2 more sources