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Potential energy profiles of the geometric isomerization and the thermal decomposition of diphosphene HP=PH in the ground and excited electronic states

✍ Scribed by Takayuki Fueno, Hiroshi Akagi


Book ID
120750072
Publisher
Springer
Year
1995
Tongue
English
Weight
615 KB
Volume
92
Category
Article
ISSN
1432-2234

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Using spin-unrestricted density functional theory (the VWN Becke-Perdew potential), including broken-symmetry and spin-projection methods, we have obtained the potential-energy curves as a function of the central torsional angle of stilbene in the ground (S0), the first excited triplet (T1), the fir