V(R,q)
= 
V
(R)
x f(q)
where q designates the internal coordinates. Often these are angles, in which case
the functions f are spherical harmonics, rotation matrix elements,
or products of these. The particular choice of functions depends on which kind of system you
are describing, and is controlled, within the HibridonTM package, by the
BASIS subroutine. At present, 12 different types of collision systems are
included.
For each particular choice of collision system, the user also needs to supply the crucial POT
subroutine, which delineates the range of values of in the above equation
and which calculates the expansion coefficients, V(R).
At present, a number of different POT subroutines are supplied with the HibridonTM package. These are listed and described in the following table. Each listed subroutine is are found in the HibridonTM directory tree as
src/data/{dataname} (data files)
To write your own POT subroutine, you can use any of the supplied subroutine as an example
If your POT requires data from an additional file, make sure you set the flag READPT to be .true.
To link an executable program, you need to specify the name
of a particular POT subroutine. Specifically, if you wish to link with the potential
subroutine src/pot/pot_toto.f you would need to use the link command
makehib toto {n}
where {n} is the maximum number of internal states (channels) used in the expansion
of the wavefunction. This command will produce the executable program
bin/progs/hib_toto_{n}
It is also possible to create an executable program which will only test the POT
subroutine. To do so, execute the command makepot
makepot {potname}
This will create the file
bin/progs/runpot_{potname}
| potname | dataname |
cahe | none | Ca(4s5p) + He
| B. Pouilly, J.-M. Robbe, and M. H. Alexander, J. Chem. Phys. 91, 1658 (1989).
| nhhe | none | NH(A3 |  )+He (ab initio)
R. Jonas and V. Staemmler, Z. Phys. D 14, 143 (1989); M. H. Alexander, P. J. Dagdigian, and D. Lemoine, J. Chem. Phys. 95, 5036 (1991).
| arno | none | NO(X2 | )+Ar (ab initio)
M. H. Alexander, J. Chem. Phys. 99, 7725 (1993)
| arn2 | none | N2(X1 |  +)+Ar (model)
D. Pattengill, R. A. LaBudde, and R. B. Bernstein, J. Chem. Phys. 55, 5517 (1971).
| neohx | none | OH(X2 | )+Ne (ab initio)
Yang and M. M. H. Alexander, J. Chem. Phys. 103, 3400 (1995).
| nohe | none | NO(X2 | )+He (ab initio)
Yang and M. M. H. Alexander, J. Chem. Phys. 103, 6973 (1995).
| chhe | chhe_abin.dat | CH(X2 | )+He (ab initio)
R. Kok, A. F. Wagner, and T. H. Dunning, Jr., J. Chem. Phys. xx, yyy (1993); M. H. Alexander, W. Kearney, and A. F. Wagner, ibid. 100, 1338 (1994).
| hcl | none | HCl (X, a, b, 3 | +) (ab initio)
M. H. Alexander, B. Pouilly, and T. Duhoo, J. Chem. Phys. 99, 1752 (1993).
| arbha | none | BH(A1 | )+Ar (ab initio)
M. H. Alexander, S. Gregurick, and P. J. Dagdigian, J. Chem. Phys. 101, 2887 (1994).
| arbha_mod | none | BH(A1 | )+Ar (modified ab initio)
M. H. Alexander, S. Gregurick, and P. J. Dagdigian, J. Chem. Phys. 101, 2887 (1994).
| arbhx | none | BH(X1 | +)+Ar (ab initio)
M. H. Alexander, S. Gregurick, and P. J. Dagdigian, J. Chem. Phys. 101, 2887 (1994).
| arbhx_mod | none | BH(X1 | +)+Ar (modified ab initio)
M. H. Alexander, S. Gregurick, and P. J. Dagdigian, J. Chem. Phys. 101, 2887 (1994).
| alharx_mod | none | AlH(X1 | +)+Ar (modified ab initio)
Yang, M. M. H. Alexander, S. Gregurick, and P. J. Dagdigian, J. Chem. Phys. 102, 2413 (1994).
| alhara_mod | none | AlH(A1 | )+Ar (modified ab initio)
Yang, M. M. H. Alexander, S. Gregurick, and P. J. Dagdigian, J. Chem. Phys. 102, 2413 (1994).
| archb | none | CH(B2 | +)+Ar (ab initio)
M. H. Alexander, S. Gregurick, P. J. Dagdigian, G. W. Lemire, M. J. McQuaid, and R. C. Sausa, J. Chem. Phys. 101, 4547 (1994).
| archb_mod | none | CH(B2 | +)+Ar (modified ab initio)
M. H. Alexander, S. Gregurick, P. J. Dagdigian, G. W. Lemire, M. J. McQuaid, and R. C. Sausa, J. Chem. Phys. 101, 4547 (1994).
| archx | none | CH(X2 | )+Ar (ab initio)
M. H. Alexander, S. Gregurick, P. J. Dagdigian, G. W. Lemire, M. J. McQuaid, and R. C. Sausa, J. Chem. Phys. 101, 4547 (1994).
| archx_mod | none | CH(X2 | )+Ar (modified ab initio)
M. H. Alexander, S. Gregurick, P. J. Dagdigian, G. W. Lemire, M. J. McQuaid, and R. C. Sausa, J. Chem. Phys. 101, 4547 (1994).
| arohx_ump4 | none | OH(X2 | )+Ar [CCSD(T) ab initio]
J. Klos, G. Chalasinski, M. T. Berry, R. A. Kendall, R. Burcl, and M. M. Szczesniak, J. Chem. Phys. 112, 4952 (2000)
| ch3i | none | CH3I
|
M. Shapiro, J. Phys. Chem. 90, 3644 (1986); H. Guo and G. C. Schatz, J. Chem. Phys. 93,
393 (1990); H. Guo, K. Q. Lao, G. C. Schatz, and A. D. Hammerich, ibid. 94, 6562 (1991);
M. H. Alexander, C. Rist, and D. E. Manolopoulos, ibid. 97, 4836 (1992)
| vfit | FOLLMEG.BIN | N2++He
|
B. Follmeg, P. Rosmus, and H.-J. Werner, J. Chem. Phys. 93, 4687 (1990)
| |