Browsing Duke Faculty Scholarship by Subject "ground states"

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Structural manifestation of the delocalization error of density functional approximations: C4N+2 rings and C-20 bowl, cage, and ring isomers

Heaton-Burgess, Tim; Yang, Weitao (AMER INST PHYSICS, 2010)

The ground state structure of C4N+2 rings is believed to exhibit a geometric transition from angle alternation (N 2). All previous density functional theory (DFT) studies on these molecules have failed to reproduce this ...
Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom

Sun, Zhigang (AMER INST PHYSICS, 2010)

We describe a time-dependent wavepacket based method for the calculation of the state-to-state cross sections for the Cl+H-2 reaction including all couplings arising from the nonzero spin and electronic orbital angular ...