Table 1

Basis functions (normalized) used to construct the diabatic molecular wavefunctions. The {A, B} denotes the spatially symmetric (singlet) combination (A1B2 + A2B1)(α1β2 - α2β1) where α, β are "up" and "down" spin functions and A, B are spatial MO's.

Singlet g-state

Singlet u-state


Chaudhuri PMC Physics B 2009 2:2   doi:10.1186/1754-0429-2-2

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