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Separated molecular orbitals partitioned energy

The results presented in this work show that in the linear structured water dimer the partitioned energy terms calculated for the proton donor and acceptor molecules are significantly different (except the kinetic energy). The electron structure of the proton donor molecule was found more compact than that of the acceptor subsystem, when compared their (partitioned) total energy EM values. This result is in an excellent agreement with our pre-vious results obtained on the separated molecular orbital energies [17]. [Pg.344]

See other pages where Separated molecular orbitals partitioned energy is mentioned: [Pg.337]    [Pg.92]    [Pg.956]    [Pg.129]    [Pg.252]    [Pg.104]    [Pg.1041]    [Pg.149]    [Pg.161]    [Pg.578]    [Pg.268]    [Pg.118]   
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