Supplementary Material (ESI) for PCCP
This journal is © The Owner Societies 2001


c        1         2         3         4         5         6         7
c23456789012345678901234567890123456789012345678901234567890123456789012
C***********************************************************************
C     This program was written by Carl McBride 10.VII.2000
C     Program Title : B2_star.f
C     This program forms part of the paper:
C     The second virial coefficient of quadrupolar two center Lennard-Jones models.
C     Carlos Mendiña, Carl McBride and Carlos Vega
C     Physical Chemistry and Chemical Physics, 2001.
C
C     Any use of this program or part thereof should be acknowledged
C     by means of a citation of the aformentioned paper.
C     There is no warranty for this program, including the implied
C     warranties of merchantability and fitness for a particular
C     purpose. The entire risk as to the quality and performance 
C     of the program is with yourself. Should this program prove 
C     defective, you assume the cost of all necessary servicing,
C     repair or correction.
C
C     Last modified:  19.I.2001
C***********************************************************************
      IMPLICIT NONE
      DOUBLEPRECISION l,q,t,b2,output
 
      WRITE(*,*)'L* '
      READ(*,*)l
      WRITE(*,*)'Q*2 '
      READ(*,*)q
      WRITE(*,*)'T '
      READ(*,*)t
      output=b2(l,q,t)
      WRITE(*,*)output

      END

C***********************************************************************
      FUNCTION b2(l,q,t)
C***********************************************************************
      DOUBLEPRECISION l,q,t,b2
      DOUBLEPRECISION c1,c2,c3,c4,c5,c6,c7,c8,c9,c10
      DOUBLEPRECISION c11,c12,c13,c14,c15,c16,c17,c18,c19,c20
      DOUBLEPRECISION c21,c22,c23,c24,c25,c26,c27,c28,c29,c30
      DOUBLEPRECISION c31,c32,c33,c34,c35,c36,c37,c38,c39,c40
      DOUBLEPRECISION c41,c42
      DOUBLEPRECISION d1,d2,d3,d4,d5,d6,d7,d8,d9,d10
      DOUBLEPRECISION d11,d12,d13,d14,d15,d16,d17,d18,d19,d20
      DOUBLEPRECISION d21,d22,d23


      d1  = 1.898752869394235
      d2  = -2.4663734743339507
      d3  = 12.293229090338604
      d4  = -9.6738954643836941
      d5  = -21.149276727890463
      d6  = 28.904989450954062
      d7  = -46.051630659710924
      d8  = 41.087573327607871
      d9  = -43.988684129240617
      d10 = 70.285714711082861
      d11 = -82.536277918044888
      d12 = 13.144173894436049
      d13 = 29.103500294603936
      d14 = 11.617216129160731
      d15 = -40.670962084910947
      d16 = 6.8245816773650869
      d17 = 0.89447702644063287
      d18 = -15.292445640454407
      d19 = 56.283981168719741
      d20 = -35.166226201495178
      d21 = 16.766523131527563
      d22 = -40.554245351098778
      d23 = 23.345122678621983

      c1  = 0.24588319830438801
      c2  = -0.96649272050257495
      c3  = 0.91051818202207346
      c4  = -0.13264523326598501
      c5  = 0.56152359132649177
      c6  = -0.74777384826709736
      c7  = -2.5288845689058226
      c8  = 8.2663956580681024
      c9  = -7.1629376215807579
      c10 = 1.3211904727638704
      c11 = -4.1771446628315161
      c12 = 6.271011798369444
      c13 = 8.7852763829668277
      c14 = -19.487038352378768
      c15 = 12.079315006562526
      c16 = -7.0339838048954997
      c17 = 9.6651928191414438
      c18 = -16.541412215774777
      c19 = -11.244081313925605
      c20 = 9.4508250359278261
      c21 = 2.1925157654058007
      c22 = 12.643160083087501
      c23 = 7.1450111357086312
      c24 = 5.6057524028503209
      c25 = 5.5527092394578865
      c26 = 3.267348045863379
      c27 = -10.397634077097413
      c28 = -29.325145207901176
      c29 = 9.8262195097982996
      c30 = -4.762111811460831
      c31 = 7.2602127037084356
      c32 = 3.6703690212314113
      c33 = -8.3655257222889876
      c34 = 5.3028980119185158
      c35 = 14.048340476474802
      c36 = -11.825790877347865
      c37 = -7.3772256588745435
      c38 = -0.63742927192903964
      c39 = 6.4938227598561822
      c40 = 9.2702725677683731
      c41 = -23.536291394452547
      c42 = 14.402791576965646

      b2  =
     .   (d1 + d2*l + d3*l**2 +d4*l**3) 
     .+         q*(c1 + c2*l + c3*l**2)
     .+       q*q*(c4 + c5*l + c6*l**2)
     .+  (d5 + d6*l + d7*l**2 +d8*l**3)/t  
     .+      q*( c7 +  c8*l +  c9*l**2)/t
     .+    q*q*(c10 + c11*l + c12*l**2)/t
     .+        ( d9 + d10*l + d11*l**2)/(t**2)
     .+      q*(c13 + c14*l + c15*l**2)/(t**2)
     .+    q*q*(c16 + c17*l + c18*l**2)/(t**2)
     .+        (d12 + d13*l + d14*l**2)/(t**3)
     .+      q*(c19 + c20*l + c21*l**2)/(t**3)
     .+    q*q*(c22 + c23*l + c24*l**2)/(t**3)
     .+        (d15 + d16*l + d17*l**2)/(t**4)
     .+      q*(c25 + c26*l + c27*l**2)/(t**4)
     .+    q*q*(c28 + c29*l + c30*l**2)/(t**4)
     .+        (d18 + d19*l + d20*l**2)/(t**5)
     .+      q*(c31 + c32*l + c33*l**2)/(t**5)
     .+    q*q*(c34 + c35*l + c36*l**2)/(t**5)
     .+        (d21 + d22*l + d23*l**2)/(t**6)
     .+      q*(c37 + c38*l + c39*l**2)/(t**6)
     .+    q*q*(c40 + c41*l + c42*l**2)/(t**6)

       RETURN
       END