Collisions of a ²Σ diatomic molecule with a closed-shell (¹Σ) diatomic molecule

BASISTYPE = 26

System subroutine: sy2sg1sg

Basis subroutine: hiba26_2sg1sg.F90

Refs. P. J. Dagdigian, J. Chem. Phys. 148, 024304 (2018); S. Green, J. Chem. Phys. 62, 2271 (1975).

The definition of the system dependent parameters is as follows:

• N1MAX: 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

• 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.