SUBROUTINE HeHHp_DIM_pes(rs,E) C SUBROUTINE TO CALCULATE THE DIM SURFACE FOR H2+ +He--->HeH+ +H C W.N. Whitton and P.J. Kurtz, JCP 64,3624(1976). C AB+C-->A+BC; A,B=H, C=He; R1=RH1H2, R2=RH2He, R3=RHeH1 C dV/dR1, dV/dR2, and dV/dR3 are also calculated. IMPLICIT REAL*8(A-H,O-Z) C COMMON/POTCM/R,E,D DIMENSION RJ(3),R(3),DRJ(3),D(3),rs(1) DATA EAU/27.21161D0/ DATA RAU/0.52917706/ DATA U0/-2.8143D0/ DATA IONE/1/,ITWO/2/ DATA UNDFLO/1.D-60/ U123=0.D0 r(1)=rs(1) r(2)=rs(2) r(3)=rs(3) DO 100 J=1,3 JJ=J R(J)=R(J)*RAU CALL HeHHp_DIM_V12(IONE,JJ,R(J),V1,DV1) CALL HeHHp_DIM_V12(ITWO,JJ,R(J),V2,DV2) Q=0.5D0*(V1+V2) D(J)=0.5D0*(DV1+DV2) RJ(J)=0.5D0*(V1-V2) DRJ(J)=0.5D0*(DV1-DV2) U123=U123+Q R(J)=R(J)/RAU 100 CONTINUE RJSQ=RJ(1)**2+(RJ(2)-RJ(3))**2 RJSQ=DSQRT(RJSQ) IF(RJSQ.LT.UNDFLO) RJSQ=UNDFLO RJSQI=1.D0/RJSQ U123=U123-RJSQ U123=U123-U0 D(1)=D(1)-RJSQI*RJ(1)*DRJ(1) D(1)=D(1)*RAU/EAU D(2)=D(2)-RJSQI*(RJ(2)-RJ(3))*(DRJ(2)) D(2)=D(2)*RAU/EAU D(3)=D(3)+RJSQI*(RJ(2)-RJ(3))*(DRJ(3)) D(3)=D(3)*RAU/EAU U123=U123/EAU E=U123 c D(1)=D(1)-1.D0/(R(1)**2) c D(2)=D(2)-1.D0/(R(2)**2) c D(3)=D(3)-1.D0/(R(3)**2) RETURN END SUBROUTINE HeHHp_DIM_V12(I,J,R,V,DVJ) C Calculates V1 and V2 for the DIM method. Derivatives are also C calculated. IMPLICIT REAL*8(A-H,O-Z) DIMENSION D(2,3),R0(2,3),BETA(2,3),GAMMA(2,3),RLAMDA(2,3),P(2) DATA D/2.8141D0,2.9014D0,2.0389D0,1.6431D0,2.0389D0,1.6431D0/ DATA R0/1.0490D0,1.0680D0,0.7761D0,0.7226D0,0.7761D0,0.7226D0/ DATA BETA/1.4049D0,1.4968D0,2.7936D0,3.0664D0,2.7936D0,3.0664D0/ DATA GAMMA/-0.1374D0,-0.0573D0,0.0656D0,-0.0227D0,0.0656D0, ?-0.0227D0/ DATA RLAMDA/0.0514D0,0.0015D0,0.0453D0,0.0681D0,0.0453D0,0.0681D0/ DATA P/-1.D0,1.D0/ RD=R-R0(I,J) B=BETA(I,J)*(1.D0+GAMMA(I,J)*RD+RLAMDA(I,J)*RD**2) DBJ=BETA(I,J)*(GAMMA(I,J)+2.D0*RLAMDA(I,J)*RD) VX=P(I)*DEXP(-B*RD) VX1=1.D0+VX V=D(I,J)*VX1**2-D(I,J) DVJ=-2.D0*D(I,J)*VX1*VX*(B+RD*DBJ) RETURN END