cmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmc subroutine HHHp_MBB_init() c H3+ surface for bound state problem [W.MEYER, P.BOTSCHWINA c $ & P.G.BURTON, J. CHEM. PHYS., 84, 891 (1986)]. return end cmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmc SUBROUTINE HHp_MBB_pes(rdst,v) C C H3+ POTENTIAL IN 7TH ORDER MORSE FORM (S2 SCALED) #033 C W.MEYER, P.BOTSCHWINA & P.G.BURTON, J. CHEM. PHYS., 84, 891 (1986) C UNITS: HARTREE & BOHR C c in this subroutine V is NOT shifted by C0 at the end. Therefore, c the potential minimum is 0.0 a.u., and V is POSITIVE everywhere. C IMPLICIT REAL*8 (A-H,O-Z) C dimension rdst(3) C DIMENSION CV(31),FT(31) C DATA C0/-0.34309/,RE/1.65040/,BET/1.3D0/,SCALE/1.0D-6/ DATA CV/0.0D0,130.0D0,204603.0D0,266725.0D0,-49832.0D0, 1 -241851.0D0,-6490.0D0,25002.0D0,131115.0D0,88684.0D0, 2 44851.0D0,-2115.0D0,-50919.0D0,-28688.0D0,-11820.0D0, 3 -3185.0D0,4346.0D0,50424.0D0,57028.0D0,120688.0D0, 4 73273.0D0,15068.0D0,-339.0D0,-277.0D0,887.0D0, 5 9333.0D0,23840.0D0,104361.0D0,37493.0D0,-3238.0D0, 6 7605.0D0/,NV/31/ DATA ZERO/0.0D0/,ONE/1.0D0/,TWO/2.0D0/,THREE/3.0D0/ C C DATA G/0.50D0/ C c rdst(1)=1.435D0 c rdst(2)=400.D0 c rdst(3)=400.D0 c read (5,*) rdst c DO 44 K=1,3 c IF(RDST(K).LT.1.0D-2) RDST(K)=1.0D-2 c 44 CONTINUE P1=RDST(1) P2=RDST(2) P3=RDST(3) C C CHECK THAT THE POTENTIAL IS NOT IN A DEEPLY REPULSIVE REGION c IF (DMIN1(P1,P2,P3) .LT. 0.7D0) GOTO 10 C SQ3=DSQRT(THREE) SQ2=DSQRT(TWO) FACTOR=BET/RE DR1 = (P1-RE) DR2 = (P2-RE) DR3 = (P3-RE) Y1=(ONE-DEXP(-FACTOR*DR1))/BET Y2=(ONE-DEXP(-FACTOR*DR2))/BET Y3=(ONE-DEXP(-FACTOR*DR3))/BET S=(Y1+Y2+Y3)/SQ3 X=(Y3+Y3-Y1-Y2)/(SQ2*SQ3) Y=(Y2-Y1)/SQ2 QUAD=X**2+Y**2 R=DSQRT(QUAD) FT(1)=ONE FT(2)=S FT(4)=QUAD FT(7)=X*(X**2-THREE*Y**2) FT(11)=FT(4)**2 FT(16)=FT(4)*FT(7) FT(22)=FT(4)**3 FT(23)=FT(7)**2 FT(31)=FT(11)*FT(7) FT(30)=S*FT(23) M=2 M1=0 DO 20 I=1,6 IF (I .EQ. 6) M1=1 DO 30 J=1,I M=M+1 FT(M+M1)=FT(M-I)*S 30 CONTINUE 20 M=M+1 V=ZERO DO 40 I=1,NV 40 V=V+CV(I)*FT(I) C C SCALE AND SHIFT THE ZERO C V=C0+SCALE*V C V=SCALE*V v=v-0.1857191385588D0 c write(6,*) 'v= ',v C RETURN C DUMMY OPTION TO COPE WITH EXPANSION INSTABILITY C 10 V = ZERO C c 10 V=1.0D0 C RETURN END