Database

Potential Energy Surfaces

Weakly Bound Systems

The FORTRAN subroutines are free for download and use for any scientific
and educational purpose. Before to download and to use one of this
PES, or to request a reprint, or to make a comment,
please send an e-mail to David Cappelletti (david.cappelletti@unipg.it).
If you will publish results obtained using this PESs we would appreciate
to have a citation to the reference quoted below.






N2-N2

(kw: nitrogen dimer N2 N2 N2-N2 N4 )

FORTRAN subroutine:
potn2n2.f


The N2N2 system: an experimental potential energy surface and calculated rotovibrational levels of the molecular nitrogen dimer
J. Chem. Phys., 117, 615-627 (2002).

O2-N2

(kw: O2 N2 N2-O2 )

FORTRAN subroutine:
peso2n2.f


Dimers of the Major Components of the Atmosphere: Realistic Potential Energy Surfaces and Quantum Mechanical Prediction of Spectral Features.
Phys. Chem. Chem. Phys., 3, 3891-3894 (2001).

O2-O2

(kw: oxygen dimer O2 O2 O2-O2 O4 )

FORTRAN subroutine:
peso2o2.f


Molecular beam scattering of aligned oxygen molecules. The nature of the bond in the O2-O2 dimer
J. Am. Chem. Soc., 121, 10794 (1999)

C6H6-rare gases (He, Ne, Ar, Kr and Xe)

ATOM-BOND PAIRWISE ADDITIVE PES
(kw: benzene C6H6 HE NE AR KR XE )

FORTRAN subroutines:
potC6H6He.f
potC6H6Ne.f
potC6H6Ar.f
potC6H6Kr.f
potC6H6Xe.f

Atom-bond pairwise additive representation for intermolecular potential energy surfaces.
F.Pirani et al., Chem. Phys. Lett., in press (2004).

CH4-rare gases (He, Ne, Ar, Kr and Xe)

ATOM-BOND PAIRWISE ADDITIVE PES
(kw: methane CH4 HE NE AR KR XE )

FORTRAN subroutines:
pesHeCH4.f
pesNeCH4.f
pesArCH4.f
pesKrCH4.f
pesXeCH4.f

Atom-bond pairwise additive representation for intermolecular potential energy surfaces.
F.Pirani et al., Chem. Phys. Lett., in press (2004).

C6H6-rare gases (He, Ne, Ar, Kr and Xe)

SPHERICAL HARMONICS EXPANSION
(kw: benzene C6H6 HE NE AR KR XE )

FORTRAN subroutines:
pesC6H6He.f
pesC6H6Ne.f
pesC6H6Ar.f
pesC6H6Kr.f
pesC6H6Xe.f

Potential energy surfaces for the benzene-rare gas systems.
Chem. Phys. Lett., 367 405-413 (2003)

(Ar-N2)+

(kw: charge transfer AR N2+ AR+ N2 ARN2+ )

FORTRAN subroutine:
arn2.f


Structure and charge transfer dynamics of the (Ar-N2)+ molecular complex
J. Chem. Phys. 115, 8888 (2001).


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