Flexible monomer formulation for non-rigid systems

In this Letter, the general and rigorous approach for deriving adiabatically constrained kinetic energy operators of Gatti et al. is reformulated and simplified. Emphasis is placed on weakly bound systems such as van der Waals polymers, molecules bound to a surface or located inside a rare gas matri...

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Bibliographic Details
Published inChemical physics letters Vol. 373; no. 1; pp. 146 - 152
Main Author Gatti, Fabien
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 13.05.2003
Elsevier Science
Subjects
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
Vibration-rotation analysis
Water
Polyatomic molecules
Van der Waals molecule
Hamiltonians
Theoretical study
Rotational-vibrational states
Flexible molecule
Two molecule system
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Summary:In this Letter, the general and rigorous approach for deriving adiabatically constrained kinetic energy operators of Gatti et al. is reformulated and simplified. Emphasis is placed on weakly bound systems such as van der Waals polymers, molecules bound to a surface or located inside a rare gas matrix since an adiabatic approximation might turn out to be very relevant for them. This allows us to recast the flexible adiabatic monomer formulation into that for the rigid case.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(03)00549-9