Collisions between a ¹Σ Molecule and a Spherical Atom

BASISTYPE = 1

System subroutine: sy1sg

Basis subroutine: hiba01_1sg.F90

Ref. W. A. Lester, Jr., Meth. Comput. Phys. 10 , 211 (1971).

The definition of the integer system dependent parameters is as follows:

• NTERM: (the number of potential surfaces involved: this should be 1 in this case). This parameter can not be changed.
• VIBMN: vibrational quantum number of lowest included vibrational level
• VIBMX: vibrational quantum number of highest included vibrational level
  ⚠️ to treat rotationally inelastic scattering of a rigid rotor, set VIBMN and VIBMX equal to 1
• JMIN: minimum molecular rotational level included in channel basis
• JMAX: maximum molecular rotational level included in channel basis

The definition of the real system dependent parameters is as follows, with values repeated for each vibrational level included:

• BROT: rotational constant
• DROT: centrifugal distortion constant
• HROT: second centrifugal distortion constant
  ℹ️ E(j) = BROT j (j + 1) - DROT [ j (j + 1)] 2 + HROT [ j (j + 1)] 3
• EVIB: vibrational term (energy of j = 0 level) for this vibrational manifold

The system dependent input paramaters are as follows:

• line 1: NVIB, VIBMN, VIBMX
  where NVIB is the number of different vibrational levels included in the channel basis, and VIBMN and VIBMX are defined above.
  ℹ️ Obviously, NVIB = VIBMX - VIBMN + 1
• lines 2, 5, 8, …: JMIN, JMAX
  minimum and maximum rotational quantum numbers for each vibrational manifold
• lines 3, 6, 9, …: BROT, DROT, HROT
  rotational constants (wavenumbers) for each vibrational manifold
• lines 4, 7, 10, …: EVIB
  vibrational term (wavenumbers) for each vibrational manifold