SUBROUTINE MOLEQ(T,PE,G2,XIH,XKHM,XIHM,XNENH,F1,F2,F3,F4,F5,FE, * FSUM,EH) C C THIS ROUTINE COMPUTES DISSOCIATION EQUILIBRIA FOR THE MOLECULES C H2 AND H2+ WITH H+, H AND H- CONSIDERED. IT MAINLY FOLLOWS MIHALAS, C METH. COMP. PHYS. 7, 1 (1967). C C THE INNER ENERGY OF THE HYDROGEN GAS, EH, IS ALSO EVALUATED. C C XIH=THE IONIZATION ENERGY OF HYDROGEN C XKHM=THE 'DISSOCIATION CONSTANT' OF H- C XIHM=THE 'DISSOCIATION ENERGY' OF H-. C XNENH=THE NUMBER OF ELECTRONS PER UNIT VOLUME FROM ELEMENTS OTHER THAN C HYDROGEN (Q IN MIHALAS'S ARTICLE) C G2,F1,F2 ETC. SEE REF. C DOUBLE PRECISION NECESSARY FOR RELATIVELY LOW PRESSURES. C C COMMON/UTPUT/IREAD,IWRIT DOUBLE PRECISION G3,G4,G5,A,E,B,C,D,C1,C2,C3,CAM,F1D,F2D,F3D,F4D, *F5D,FED,FSUMD,ROOT C C CALL MOLFYS FOR PHYSICAL DATA CALL MOLFYS(T,XKH2,XKH2P,DEH2,DEH2P,deh2nodis,deh2pnodis) C C CALCULATION OF THE EQUILIBRIUM G3=PE/XKHM G4=PE/XKH2P G5=PE/XKH2 A=1.+G2+G3 E=G2*G4/G5 B=2.*(1.+E) C=G5 D=G2-G3 C1=C*B*B+A*D*B-E*A*A C2=2.*A*E-D*B+A*B*XNENH C3=-(E+B*XNENH) CAM=C2/(2.*C1) ROOT=DSQRT(CAM*CAM-C3/C1) F1D=-CAM+ROOT IF(F1D.GT.1.D0)F1D=-CAM-ROOT F5D=(1.D0-A*F1D)/B F4D=E*F5D F3D=G3*F1D F2D=G2*F1D FED=F2D-F3D+F4D+XNENH FSUMD=F1D+F2D+F3D+F4D+F5D F1=F1D F2=F2D F3=F3D F4=F4D F5=F5D FE=FED FSUM=FSUMD C C CALCULATION OF THE ENERGIES EH2=(-2.*XIH+DEH2)*F5 EH2P=(-XIH+DEH2P)*F4 EHM=-(XIHM+XIH)*F3 EHJ=-XIH*F1 EH=EHJ+EHM+EH2+EH2P 1 CONTINUE RETURN END