@振光普 定义分子振动内坐标A[A△a 用投影算符法 A=∑x4(R)A1=E△+C2A+(x△+(△ △r1+△2+△2+△1→>A1+△ P△F1=∑x4(R)A△=E△a+C2△a+0、(x)△a+G(0z)△a =△a+△a+△a+△a→△a ∑xB2(R)R△n=EA-C2△-0(x)+a(z)△ △r-A,-Ar,+△r;→)△r;一△定义分子振动内坐标 1 r 2 r  1 1 1 2 1 v 1 v 1 ˆ ( ) ˆ' ( ) ˆ ˆ ˆ ( ) ˆ 1 1 P r R R r E r C r xz r yz r R A  =  A  =  +  +  +  用投影算符法 1 2 2 1 1 2 = r + r + r + r → r + r ˆ  1 =  ( ) ˆ  = ˆ  + ˆ 2  + ˆ v ( ) + ˆ' v ( ) 1 1 P r R R E C xz yz R A A =  +  +  +  →  1 1 1 2 1 v 1 v 1 ˆ ( ) ˆ' ( ) ˆ ˆ ˆ ( ) ˆ 2 2 P r R R r E r C r xz r yz r R B  =  B  =  −  −  +  1 2 2 1 1 2 = r − r − r + r → r − r