Collision of a ³Σ diatomic molecule with a closed-shell (¹Σ) diatomic molecule

BASISTYPE = 28

System subroutine: sy3sg1sg

Basis subroutine: hiba28_3sg1sg.F90

Refs. P. J. Dagdigian, J. Chem. Phys. 150, 084308 (2019); F. Lique, J. Chem. Phys. 132, 044311 (2010).

The definition of the system dependent parameters is as follows:

• J1MAX: maximum rotational angular momentum of molecule 1
• J2MIN: minimum rotational angular momentum of molecule 2
• J2MAX: maximum rotational angular momentum of molecule 2
• IPOTSY2: cylindrical symmetry of potential. Set to 2 for homonuclear molecule 2, set to 1 for homonuclear molecule 2.

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

• B1ROT: rotational constant of molecule 1
• D1ROT: centrifugal distortion constant for molecule 1
• GAMMA: spin-rotation constant for molecule 1
• FLMBDA: spin-spin constant for molcule 1
• B2ROT: rotational constant for molecule 2

By setting BASTST=.TRUE., you can output the values of quantum numbers of the two molecules and the internal energies.