(Cva +Chh H(coya+)dt E(Ca, Ch) (cv +ch)dt 由于H2+的两个核是等同的,va,v是归一化的,将 上式展开并令: Hyadt=vbHvsdr=hbb Hwid HudT=h avar=livadi 7三 bb da  + + + =          c c d c c H c c d E c c a a b b a a b b a a b b a b 2 ( ) ( ) ˆ ( ) ( , ) 由于H2 +的两个核是等同的，a，b是归一化的，将 上式展开并令： a a a a b b Hb b H = H d = H d =           ˆ ˆ a b a b b a Hb a H = H d = H d =         ^ ^ = = = =1     a a a b b b b S   d   d S a a b a b b a b a S = d = d = S        