Hibridon user manual

The user documentation for Hibridon

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For each of the twelve collision systems that can currently be treated by the Hibridon package, the channel list, channel energies, and coupling matrix elements of the potential are determined by an appropriate BASIS subroutine. This is done before the propagation is initiated. A specific description of these particular BASIS subroutines can be obtained by clicking the button for the following cases:

The appropriate BASIS (and SYSDAT subroutines are selected by the input parameter BASISTYP, whose value is the index of the following ordered list.

To print out the list of system dependent parameters, enter:

BASISTY=i

where i is an integer ranging from 0 to 15, and 99. Then, enter:

SHOW

The subsequent command:

save=test.inp

will print out a sample input file called Test.inp , which you can then examine.

Basis Routines

1. A1Σ molecule and a spherical atom - ba1sg

2. A2Σ molecule and a spherical atom - ba2sg

3. A2Π molecule and a spherical atom - ba2pi

4. Collisional Mixing of 2Π and 2Σ states of a diatomic molecule induced by a spherical atom

5. Collisions of a molecule in a 1Π, 2Π, or 3Π state with a spherical atom - bapi

6. A singlet symmetric top molecule and a spherical atom - bastp

7. An atom in a 1P and/or 3P state and a spherical atom - bas13p

8. Two 1Σ diatomics - ba2mol

9. A symmetric top and a linear molecule - bastpln

10. Collisions of an atom in a 2P state and an atom in a 2S electronic state - ba22p

11. Collisions between a 1Δ molecule and a spherical atom

12. An atom in a 2P electronic state and a homonuclear diatomic - bah2p

13. An atom in a 3P electronic state and a homonuclear diatomic - bah3p

14. Collisions between a 2Δ molecule and a spherical atom

15. Collisions between an atom in a 2P electronic state and a heteronuclear diatomic

16. Collisions between of an atom with a symmetric top

17. Collision of an Atom with a CH2(X 3B1) (0,v2,0) bender vibrational level

18. Collisions between of an atom with a symmetric top, with no inversion doubling

19. Collisional mixing of 2Π and 2Σ states of a diatomic molecule induced by a spherical atom (no spectroscopic perturbations

20. Collisions between a 2Π molecule and a 1Σ molecule

21. Collision of a symmetric top with a linear molecule in a 1Σ state, using coupled representation of the PES

22. Collisions involving the 1D and 3P states of an atom with electron configuration p2 or p4 with a structureless atom

23. Collisions of a 3P atom with a 4p electron configuration in a 2S state

24. Collision of a spherical top molecule with an atom

25. Collisions of two unlike a closed-shell (1Σ) diatomic molecule

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

27. Collisions of an atom with an asymmetric top

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

29. Collision of an atom with an asymmetric top

30. Collisions of an asymmetric top with a closed-shell linear molecule

99. User-defined basis routine - bausr

Setting the parameter BASISTYPE = 99 allows the user to define his own basis routine, in addition to the fifteen types enumerated above. For an example see the file tests/ch3i/pot_ch3i.F90