c iterative procedure for the derivation of bonding coefts from c epr g and A values and optical transition energies of d9 complexes c gx, gy, gz, ax, ay, az - epr parameters, a's in cm-1. c sxy, sxx, sxz, syz - overlap integrals c exx, exz, eyz - d-d transition energies/ cm-1 c p = (g)(beta)(gn)(betan). tn is a parameter related to ligand c orb ang momentum matrix elements c Ref: Inorg. Chem. 28, 662 (1989) and refs therein. c.............................mvr/'85.................................. character*4 title dimension title (20) open (7, file= 'mvrf1.o1') open (1,file= 'mvrf1.i1') open (2,file= 'mvrf1.o2') 55 read (1,101) title write(7,102)title write (2,102)title 101 format(20a4) 102 format(/5x,20a4) read(1,1)gx,gy,gz,ax,ay,az,p read (1,1)sxy,sxx,sxz,syz,exx,exz,eyz,tn read (1,3)it,er read (1,103)next 1 format (7f10.6) 2 format (8f10.6) 3 format (i3,e11.4) 103 format (i2) write (7,12)gx,gy,gz,ax,ay,az,sxy,sxx,sxz,syz,exx,exz,eyz,tn 12 format (/5x,'gx = ',f10.6,3x,'gy = ',f10.6,3x,'gz = ',f10.6/ 15x,'ax = ',f10.6,3x,'ay = ',f10.6,3x,'az = ',f10.6/ 25x,'sxy = ',f10.6,3x,'sxx = ',f10.6,3x,'sxz = ',f10.6,3x,'syz = ' 3,f10.6/5x,'exx = ',f10.6,3x,'exz = ',f10.6,3x,'eyz = ',f10.6,3x, 4'tn = ',f10.6/) ge = 2.0023 gx = gx - ge gy = gy - ge gz = gz - ge af = (ax+ay+az)/3.0 ad = (az-af)/2.0 ax = ax/p ay = ay/p az = az/p write(7,13) gx,gy,gz,ax,ay,az,af,ad 13 format(3x, 'dgx,y,z = ',3f10.6/3x,'pax,y,z = ',3f10.6, 1' af = ',f10.6,' ad = ',f10.6) itr = 0 fb = 0. ge1 = 0. ge2 = 0. 10 g1 = gx+exz*ge1 g2 = gy+eyz*ge2 g3 = gz+exx*fb b1s = 7.*(g3+3.*(g1 + g2) / 14. + ax - az - g1*11./14.)/6. b1 = sqrt(b1s) if(b1.le.1.) go to 17 b1 = 1. b1s = 1. 17 fk=(2.*b1s/7.-ax+g1*11./14. )/b1s b2s=g3/(b1s*exx) b2=sqrt(b2s) if(b2.le.1.) goto 14 b2 = 1.0 b2s = 1.0 14 e1s=g1/(b1s*exz) e1=sqrt(e1s) if(e1.le.1.) go to 15 e1 = 1. e1s = 1. 15 e2s=g2/(b1s*eyz) e2=sqrt(e2s) if(e2.le.1.) go to 16 e2 = 1. e2s = 1. 16 b1p= (b1*sxy+sqrt(1.+b1s*sxy*sxy-b1s)) b2p= (b2*sxx+sqrt(1.+b2s*sxx*sxx-b2s)) e1p= (e1*sxz+sqrt(1.+e2s*sxz*sxz-e1s)) e2p= (e2*syz+sqrt(1.+e2s*syz*syz-e2s)) pc=ay*p/(b1s*(2./7. -fk)+11.*eyz*b1s*e2s/14.) write(2,11)itr 11 format (5x,'iteration = ',i3/) write(2,5)fb,ge1,ge2 5 format (5x,'fb = ',f10.7,3x,'ge1 = ',f10.7,3x,'ge2 = ',f10.7/) write(2,7)b1,b1p,b2,b2p,e1,e1p,e2,e2p,fk,p 7 format (/5x,'b1 = ',f10.6,3x,'b1p = ',f10.6/ 15x,'b2 = ',f10.6,3x,'b2p = ',f10.6/ 25x,'e1 = ',f10.6,3x,'e1p = ',f10.6/ 35x,'e2 = ',f10.6,3x,'e2p = ',f10.6/5x,'k =',f10.6,3x,'p = ', 4f10.6) write(2,4)pc,p 4 format (5x,'calculated p = ',f10.6,3x,'input p = ',f10.6/) fbn=fb ge1n=ge1 ge2n=ge2 fb=b1*b1p*b2s*sxy+b1*b1p*b2*b2p*tn ge1=b1*b1p*e1s*sxy+b1*b1p*e1*e1p*tn ge2=b1*b1p*e2s*sxy+b1*b1p*e2*e2p*tn e11=abs(fb-fbn) e22=abs(ge1-ge1n) e33=abs(ge2-ge2n) if(e11-er)20,21,21 20 if(e22-er) 22,21,21 22 if(e33-er) 23,21,21 21 if(itr.eq.it) go to 25 itr=itr+1 go to 10 25 write(7,9) 9 format(5x,'the system doesn"t converge',f10.6/) go to 54 23 continue write(7,7)b1,b1p,b2,b2p,e1,e1p,e2,e2p,fk,p write (7,4) pc,p dgz = exx*b1s*b2s dgzf = 1-(b1p*sxy/b1) - (b1p*b2p*tn/(b1*b2)) dgzc = dgz*dgzf gzcl = ge + dgzc dgx = exz*b1s*e1s dgxf = 1 - (b1p*sxy/b1) - (b1p*e1p*tn/(b1*e1)) dgxc = dgx*dgxf gxcl = ge + dgxc dgy = eyz*b1s*e2s dgyf = 1 - (b1p*sxy/b1) - (b1p*e2p*tn/(b1*e2)) dgyc = dgy*dgyf gycl = ge + dgyc af = -p *fk*b1s ad = -2.*p*b1s/7. asz = p*(dgz+3.*b1s*(exz*e1s + eyz*e2s)/14.) asx = p*11.*exz*b1s*e1s/14. asy = p*11.*eyz*b1s*e2s/14. axcl = af - ad + asx aycl = af - ad + asy azcl = af + 2.*ad + asz write(7,45) dgx,dgxf,dgxc,gxcl,dgy,dgyf,dgyc,gycl, 1dgz,dgzf,dgzc,gzcl write(7,46) af,ad,asx,axcl,asy,aycl,asz,azcl 45 format(/5x,'gxyz... ',4f10.6/14x,4f10.6/14x,4f10.6) 46 format(/5x,'af,ad,asx,axyz.. ',2f10.6,3x,2f10.6/46x,2f10.6/ 146x,2f10.6) 54 if (next.ne.0) go to 55 stop end