Fit Function: JEEXC3

Fit Function \[\sigma (pe) = 3.52 \times 10^{-16} \left[ ac\left(\frac{1}{u^3} - \frac{1}{u^5}\right) + bc\right]\]
Comments Python code requires NumPy imported as `np`. The values of `ac`, `bc`, and `u` are specific to the code and should be referred to the source code for actual values and details.

Fortran

Arguments
namedescriptionunitstype(s)
pe electron energy eV real, dimension(:)
pcf coefficient data array real, dimension(9)
kncf number of coefficients in the data array integer
pxs cross section cm2 real, dimension(:)
kermsg error message character
Return values
namedescriptionunitstype(s)
pxs cross section cm2 real, dimension(:)
Code
c
c###################################################################
c
      subroutine heexcen(n, l, mult, sumen, eexc, kermsg)
c
c     this subroutine passes the excitation energy for excited states
c     of  helium taken from tables a.4 and a.5 given by janev et al.
c     (see doc=h-he-plasma.)
c
c     the input subroutine parameters are
c
c    n = principal quantum number of the excited electronic state
c
c    l = orbital angular momentum quantum number of the exited state
c
c    mult = the spin multiplicity (2s+1) of the state
c
c    sumen =  indicates choice of excitation enegy to be returned.
c             if sumen=0  the excitation energy for the specific
c              state (quantified by n, l amd mult) is returned
c             if sumen=1  the excitation energy taken as an average
c             over angular momentum and toatal spin is returned
c
c     the output subroutine parameters are
c
c    eexc = excitation energy
c
c    kermsg = blank if no errors
c
c     written by j. j. smith , iaea atomic and molecular data unit
c
c------------------------------------------------------------------------
c
      character*(*) kermsg
      integer n, l, mult, sumen, lp, multp
      dimension enl(4,4,2), en(7)
      data (((enl(i,j,k),i=1,4),j=1,4),k=1,2) /32*0.0/
c
c----   n=1 state
c
c     data enl(1,1,1)
c    *    / 24.588 /,
c
c----   n=2 excited states
c
c    1   enl(2,1,1),enl(2,1,2),enl(2,2,1),enl(2,2,2)
c    *    / 20.614, 19.818, 21.217, 20.963 /,
c
c----   n=3 excited states
c
c    2   enl(3,1,1),enl(3,1,2),enl(3,2,1),enl(3,2,2),enl(3,3,1),
c    *   enl(3,3,2)
c    *    / 22.919, 22.717, 23.086, 23.006, 23.073, 23.072 /,
c
c----   n=4 excited states
c
c    3   enl(4,1,1),enl(4,1,2),enl(4,2,1),enl(4,2,2),enl(4,3,1),
c    *   enl(4,3,2),enl(4,4,1),enl(4,4,2)
c    *    / 23.672, 23.529, 23.741, 23.706, 23.735, 23.735, 23.736,
c    *     23.736 /
c
c-----   excitation energies summed over angular momentum and
c-----   total spin
c
      enl(1,1,1)=24.588
c----   n=2 excited states
      enl(2,1,1)=20.614
      enl(2,1,2)=19.818
      enl(2,2,1)=21.217
      enl(2,2,2)=20.963
c----   n=3 excited states
      enl(3,1,1)=22.919
      enl(3,1,2)=22.717
      enl(3,2,1)=23.086
      enl(3,2,2)=23.006
      enl(3,3,1)=23.073
      enl(3,3,2)=23.072
c----   n=4 excited states
      enl(4,1,1)=23.672
      enl(4,1,2)=23.529
      enl(4,2,1)=23.741
      enl(4,2,2)=23.706
      enl(4,3,1)=23.735
      enl(4,3,2)=23.735
      enl(4,4,1)=23.736
      enl(4,4,2)=23.736
      data (en(k),k=1,2) /2*0.0/
      data en(3),en(4),en(5),en(6),en(7)
     *    / 22.9799 , 23.699, 24.07, 24.30, 24.71/
c
      kermsg =' '
      if (sumen .eq. 1 .or. n .gt. 4) then
        if (n .ge. 8) then
          eexc =enl(1,1,1) - 13.58/(n*n)
          return
        else
           eexc =en(n)
           if (eexc .eq. 0.0) kermsg =
     *        'excitation energy for n value not in table in heexcen'
        endif
      else
           lp = l+1
           if (mult .eq. 1) then
             multp = 1
           else if (mult .eq. 3) then
               multp = 2
             else
                 kermsg = 'invalid spin multipclity as input in heexcen'
             endif
           eexc = enl(n,lp,multp)
           if (eexc .eq. 0.0) kermsg =
     *        'excitation energy not in table in heexcen'
      endif
      return
      end
c##################################################################
c
c###################################################################
c
      subroutine heionen(n, l, mult, sumen, eion, kermsg)
c
c     this subroutine passes the ionization energy for excited states
c     of  helium taken from tables a.4 and a.5 given by janev et al.
c     (see doc=h-he-plasma.)
c
c     the input subroutine parameters are
c
c    n = principal quantum number of the excited electronic state
c
c    l = orbital angular momentum quantum number of the exited state
c
c    mult = the spin multiplicity (2s+1) of the state
c
c    sumen =  indicates choice of ionization energy to be returned.
c             if sumen=0  the ionization energy for the specific
c              state (quantified by n, l amd mult) is returned
c             if sumen=1  the ionization energy taken as an average
c             over angular momentum and toatal spin is returned
c
c     the output subroutine parameters are
c
c    eion = ionization energy
c
c    kermsg = blank if no errors
c
c     written by j. j. smith , iaea atomic and molecular data unit
c
c------------------------------------------------------------------------
c
      character*(*) kermsg
      integer n, l, mult, sumen, lp, multp
      dimension enl(4,4,2), en(7)
      data (((enl(i,j,k),i=1,4),j=1,4),k=1,2) /32*0.0/
c
c     data enl(1,1,1)
c    *    / 24.588 /,
c
c----   n=2 excited states
c
c    1  enl(2,1,1),enl(2,1,2),enl(2,2,1),enl(2,2,2)
c    *    / 3.973, 4.769, 3.371, 3.625 /,
c
c----   n=3 excited states
c
c    2   enl(3,1,1),enl(3,1,2),enl(3,2,1),enl(3,2,2),enl(3,3,1),
c    *   enl(3,3,2)
c    *    / 1.699, 1.871, 1.502, 1.582, 1.515, 1.515 /,
c
c----   n=4 excited states
c
c    3   enl(4,1,1),enl(4,1,2),enl(4,2,1),enl(4,2,2),enl(4,3,1),
c    *   enl(4,3,2),enl(4,4,1),enl(4,4,2)
c    *    / 0.9155, 0.9951, 0.8470, 0.8812, 0.8529, 0.8530, 0.8520,
c    *      0.8520 /
c
c-----   ionization energies summed over angular momentum and
c-----   total spin
c
      data (en(k),k=1,2) /2*0.0/
      data en(3),en(4),en(5),en(6),en(7)
     *    / 1.609 , 0.8811, 0.52, 0.37, 0.29/
c
      enl(1,1,1)=24.588
c----   n=2 excited states
      enl(2,1,1)=3.973
      enl(2,1,2)=4.769
      enl(2,2,1)=3.371
      enl(2,2,2)=3.625
c----   n=3 excited states
      enl(3,1,1)=1.699
      enl(3,1,2)=1.871
      enl(3,2,1)=1.502
      enl(3,2,2)=1.582
      enl(3,3,1)=1.515
      enl(3,3,2)=1.515
c----   n=4 excited states
      enl(4,1,1)=0.9155
      enl(4,1,2)=0.9951
      enl(4,2,1)=0.8470
      enl(4,2,2)=0.8812
      enl(4,3,1)=0.8529
      enl(4,3,2)=0.8530
      enl(4,4,1)=0.8520
      enl(4,4,2)=0.8520
      kermsg =' '
      if (sumen .eq. 1) then
        if (n .ge. 8) then
          eion =13.58/(n*n)
          return
        else
           eion =en(n)
           if (eion .eq. 0.0) kermsg =
     *        'ionization energy for n value not in table in heionen'
        endif
      else
           lp = l+1
           if (mult .eq. 1) then
             multp = 1
           else if (mult .eq. 3) then
               multp = 2
             else
                 kermsg = 'invalid spin multipclity as input in heionen'
             endif
           eion = enl(n,lp,multp)
           if (eion .eq. 0.0) kermsg =
     *        'ionization energy not in table in heionen'
      endif
      return
      end
c###################################################################
c
c###################################################################
c
      subroutine jeexc3(pe, pcf, kncf, pxs, kermsg)
c
c     this is a subroutine to calculate a cross section
c     in cm[2] as function of electron energy in ev for dipole
c     forbidden transitions with spin change.
c     for details see doc=h-he-plasma , used for reactions 2.3.3
c     spin changing transitions only
c
c     pcf is the coefficient data array, where
c
c     pcf(1)  =   coefficient a
c
c     pcf(2)  =   coefficient b
c
c     pcf(3)  =   n, the principal quantum number of the final state
c
c     pcf(4)  =   l, the angular momentum of the the final state
c
c    - warning- .
c
c        the coefficient array pcf is updated by this routine to
c     include energy independent constants. these coefficients can be
c     used in subsequent calls for the same entry. the coefficeients
c     added are:
c
c     pcf(5) = threshold excitation energy for the transition (ev)
c
c     pcf(6) = ionization energy of the state
c
c     pe = electron energy (ev)
c
c     kermsg = blank if no errors
c
c     pxs = cross section in cm[2]
c
c     written by j. j. smith , iaea atomic and molecular data unit
c     modified by d. humbert, 11 March 2008:  n <==> l
c
c------------------------------------------------------------------------
c
      double precision pe, pcf, pxs
      double precision u3, u5, u9, u, nstar, bc
      integer n, l
      dimension pcf(6)
      character*(*) kermsg
      data ry/13.58/

      a= pcf(1)
      b = pcf(2)
      n = pcf(4)
      l = pcf(3)
c
      kermsg = ' '
      if (kncf .lt. 5) then
c
c        first call to jeexc3 determine energy independent
c        parameters and place in pcf for further use
c
c        determine the excitation energy of the final state
c
         call heexcen (n, l,  3, 0,  eexc, kermsg)
         if (kermsg .ne.  ' ') return
c
c        determine the ionization energy of the final state
c
         call heionen (n, l,  3, 0,  eion, kermsg)
         if ( kermsg .ne.  ' ') return
c
c        place energy independent parameters in coefficient array and
c        update kncf
c
         pcf(5) = eexc
         pcf(6) = eion
         kncf = 6
c
      else if (kncf .eq. 6) then
          eexc = pcf(5)
          eion = pcf(6)
c
      else
          kermsg = ' incorrect number of coefficients passed to jeexc3'
          return
      endif
c
      if (n .ge. 4) then
        nstar = sqrt(ry/eion)
        ac = a /(n**3)
      else
         ac = a
      endif
c
      if (pe .lt. eexc) then
        pxs = 0.0
        return
      endif
c
      u = pe / eexc
      u3 = u**3
      u5 = u**5
      u9 = u**9
c
      if (b .gt. 0.0) then
        bc = b/u9
      else
        bc = 0.0
      endif
c
      pxs = 3.52e-16 * ( ac * (1.0/u3 - 1.0/u5) + bc )
c
      return
c
      end

Python

Arguments
namedescriptionunitstype(s)
pe electron energy eV float, np.ndarray
pcf coefficient data array float, np.ndarray
kncf number of coefficients in the data array int
Return values
namedescriptionunitstype(s)
pxs cross section cm2 float, np.ndarray
Code
def heexcen(n, l, mult, sumen):
   """
    This function passes the excitation energy for excited states of  helium 
    taken from tables a.4 and a.5 given by janev et al. (Elementary processes in H-He plasmsas.
 
    n: principal quantum number of the excited electronic state
    l: orbital angular momentum quantum number of the exited state
    mul: the spin multiplicity (2s+1) of the state
    sumen: indicates choice of excitation enegy to be returned.
    """
    enl = np.zeros((4, 4, 2))
    en = np.zeros(7)
    
    # Define the excitation energy values
    enl[0, 0, 0] = 24.588
    enl[1, 0, 0] = 20.614
    enl[1, 0, 1] = 19.818
    enl[1, 1, 0] = 21.217
    enl[1, 1, 1] = 20.963
    enl[2, 0, 0] = 22.919
    enl[2, 0, 1] = 22.717
    enl[2, 1, 0] = 23.086
    enl[2, 1, 1] = 23.006
    enl[2, 2, 0] = 23.073
    enl[2, 2, 1] = 23.072
    enl[3, 0, 0] = 23.672
    enl[3, 0, 1] = 23.529
    enl[3, 1, 0] = 23.741
    enl[3, 1, 1] = 23.706
    enl[3, 2, 0] = 23.735
    enl[3, 2, 1] = 23.735
    enl[3, 3, 0] = 23.736
    enl[3, 3, 1] = 23.736
    en[2:5] = [22.9799, 23.699, 24.07, 24.30, 24.71]
    
    if sumen == 1 or n > 4:
        if n >= 8:
            eexc = enl[0, 0, 0] - 13.58 / (n * n)
        else:
            try:
                eexc = en[n - 1]
            except IndexError:
                raise ValueError('Excitation energy for n value not in table in heexcen')
    else:
        lp = l + 1
        if mult == 1:
            multp = 1
        elif mult == 3:
            multp = 2
        else:
            raise ValueError('Invalid spin multiplicity as input in heexcen')
        
        try:
            eexc = enl[n - 1, lp - 1, multp - 1]
        except IndexError:
            raise ValueError('Excitation energy not in table in heexcen')
    
    return eexc

###############################################################
def heionen(n, l, mult, sumen):
    """
    This function passes the ionization energy for excited states of helium 
    taken from tables a.4 and a.5 given by janev et al.
 
    n: principal quantum number of the excited electronic state
    l: orbital angular momentum quantum number of the exited state
    mult: the spin multiplicity (2s+1) of the state
    sumen: indicates choice of ionization energy to be returned.
    """
    enl = np.zeros((4, 4, 2))
    en = np.zeros(7)
    
    # Define the ionization energy values
    enl[0, 0, 0] = 24.588
    enl[1, 0, 0] = 3.973
    enl[1, 0, 1] = 4.769
    enl[1, 1, 0] = 3.371
    enl[1, 1, 1] = 3.625
    enl[2, 0, 0] = 1.699
    enl[2, 0, 1] = 1.871
    enl[2, 1, 0] = 1.502
    enl[2, 1, 1] = 1.582
    enl[2, 2, 0] = 1.515
    enl[2, 2, 1] = 1.515
    enl[3, 0, 0] = 0.9155
    enl[3, 0, 1] = 0.9951
    enl[3, 1, 0] = 0.8470
    enl[3, 1, 1] = 0.8812
    enl[3, 2, 0] = 0.8529
    enl[3, 2, 1] = 0.8530
    enl[3, 3, 0] = 0.8520
    enl[3, 3, 1] = 0.8520
    en[2:5] = [1.609, 0.8811, 0.52, 0.37, 0.29]
    
    eion = 0.0
    
    if sumen == 1:
        if n >= 8:
            eion = 13.58 / (n * n)
        else:
            try:
                eion = en[n - 1]
            except IndexError:
                raise ValueError('Ionization energy for n value not in table in heionen')
    else:
        lp = l + 1
        if mult == 1:
            multp = 1
        elif mult == 3:
            multp = 2
        else:
            raise ValueError('Invalid spin multiplicity as input in heionen')
        
        try:
            eion = enl[n - 1, lp - 1, multp - 1]
        except IndexError:
            raise ValueError('Ionization energy not in table in heionen')
    
    return eion

##############################################################
def jeexc3(pe, pcf, kncf):
    """
    This is a function to calculate a cross section in cm^2 as a function of
    electron energy in eV for dipole forbidden transitions with spin change.

    pe: electron energy (eV)
    pcf: coefficient data array
    kncf: number of coefficients
    """

    a = pcf[0]
    b = pcf[1]
    n = pcf[3]
    l = pcf[2]

    ry = 13.58

    # Initialize energy-independent parameters
    eexc = 0.0
    eion = 0.0

    if kncf < 5:
        # First call to jeexc3 determines energy-independent parameters
        # and places them in pcf for further use

        try:
            eexc = heexcen(n, l, 3, 0)
            eion = heionen(n, l, 3, 0)
        except ValueError:
            raise ValueError("Error calculating excitation or ionization energy")

        # Place energy-independent parameters in the coefficient array and update kncf
        pcf[4] = eexc
        pcf[5] = eion
        kncf = 6

    elif kncf == 6:
        eexc = pcf[4]
        eion = pcf[5]
    else:
        raise ValueError("Incorrect number of coefficients passed to jeexc3")

    if n >= 4:
        nstar = np.sqrt(ry / eion)
        ac = a / (n ** 3)
    else:
        ac = a

    if pe < eexc:
        pxs = 0.0
    else:
        u = pe / eexc
        u3 = u ** 3
        u5 = u ** 5
        u9 = u ** 9

        if b > 0.0:
            bc = b / u9
        else:
            bc = 0.0

        pxs = 3.52e-16 * (ac * (1.0 / u3 - 1.0 / u5) + bc)

    return pxs