TY - JOUR
T1 - VBDFT(s)
T2 - A Hückel-type semi-empirical valence bond method scaled to density functional energies. Application to linear polyenes
AU - Wu, Wei
AU - Zhong, Shi jun
AU - Shaik, Sason
PY - 1998/7/31
Y1 - 1998/7/31
N2 - A semi-empirical valence bond (VB) method, called VBDFT(s), is described and applied to CnHn+2 conjugated hydrocarbons. The method is a Hückel-type VB scheme with energies scaled to density functional theory energies based on a single parameter; the matrix element λ due to spin transposition between bonded atoms. Total energies, excitation energies, resonance and π-bond energies are presented for the various species. The insight that can be derived from the corresponding wavefunctions is discussed.
AB - A semi-empirical valence bond (VB) method, called VBDFT(s), is described and applied to CnHn+2 conjugated hydrocarbons. The method is a Hückel-type VB scheme with energies scaled to density functional theory energies based on a single parameter; the matrix element λ due to spin transposition between bonded atoms. Total energies, excitation energies, resonance and π-bond energies are presented for the various species. The insight that can be derived from the corresponding wavefunctions is discussed.
UR - http://www.scopus.com/inward/record.url?scp=0032584413&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(98)00684-8
DO - 10.1016/S0009-2614(98)00684-8
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AN - SCOPUS:0032584413
SN - 0009-2614
VL - 292
SP - 7
EP - 14
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -