REAL*8 FUNCTION D2VNENE(rnene) ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc c This subroutine computes the second derivitive of the ne-ne c potentail. c c Date. 8/1/20001 by. Keming Zhang ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc c original Aziz-Slaman routine used reduced units. This version has c r and v in atomic units. Russ Pack 98/5/5 IMPLICIT None REAL*8 epsnene, rmnene, rnene, UA, A, UB, Alpha, beta REAL*8 DUB, DDUB, UC, DUC, DDUC, C6, C8, C10, D, D1x, DD1X, DDD1X REAL*8 C, UD, DUD, DDUD, CHNGE, B, EN, EM REAL*8 x, x2, x3, x6, x7, x8, x9, x10, x11, x12 integer icall character*8 procname parameter (procname='vnene ') c ------1---------2---------3---------4---------5---------6---------7-- COMMON/POTNENE/A,ALPHA,C6,C8,C10,C,D,CHNGE,B,BETA,EN,EM data icall /0/ save c determine parameters on first call. if (icall.eq.0) then call nenedat c well depth and rm, both in au. epsnene = 1.337985194d-04 rmnene = 5.841143031d0 icall=1 end if c start here on further calls x = rnene/rmnene if(x.gt.1.d04) return X2=X*X X3=X2*X X6=X3*X3 X7=X6*X X8=X7*X X9=X8*X X10=X9*X X11=X10*X X12=X11*X UA=A UB=ALPHA*X-BETA*X*X IF(174.D0 (DDUC*UD+2*DUC*DUD+UC*DDUD) End if D2VNENE = epsnene*D2VNENE/rmnene/rmnene RETURN END