TY - JOUR
T1 - VBDFT(s) - A semi-empirical valence bond method
T2 - Application to linear polyenes containing oxygen and nitrogen heteroatoms
AU - Wu, Wei
AU - Luo, Yan
AU - Song, Lingchun
AU - Shaik, Sason
PY - 2001
Y1 - 2001
N2 - A semi-empirical valence bond (VB) method, VBDFT(s), is applied to the series of linear polyenes with heteroatoms CM-1HMO, CM-2HM-2O2, CM-1HM+1N, and CM-2HMN2 (M = 4-26). The computational results show that the VBDFT(s) method, which was first applied to linear polyenes, is also suitable for treatment of linear polyenes with polar bonds. Properties such as the wavefunction, extent of delocalization, the resonance energy, and the energy additivity are discussed.
AB - A semi-empirical valence bond (VB) method, VBDFT(s), is applied to the series of linear polyenes with heteroatoms CM-1HMO, CM-2HM-2O2, CM-1HM+1N, and CM-2HMN2 (M = 4-26). The computational results show that the VBDFT(s) method, which was first applied to linear polyenes, is also suitable for treatment of linear polyenes with polar bonds. Properties such as the wavefunction, extent of delocalization, the resonance energy, and the energy additivity are discussed.
UR - http://www.scopus.com/inward/record.url?scp=0035690699&partnerID=8YFLogxK
U2 - 10.1039/b107505e
DO - 10.1039/b107505e
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AN - SCOPUS:0035690699
SN - 1463-9076
VL - 3
SP - 5459
EP - 5465
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 24
ER -