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The confined diatomic molecule problem
Author(s) -
Pupyshev Vladimir I.,
Bobrikov Vladimir V.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20079
Subject(s) - rotational–vibrational spectroscopy , diatomic molecule , dipole , atomic physics , adiabatic process , molecule , physics , chemistry , perturbation theory (quantum mechanics) , perturbation (astronomy) , radius , quantum mechanics , computer security , computer science
Rovibrational states of a diatomic molecule placed into a spherical cavity with impenetrable walls are studied within the adiabatic approximation. The finite‐difference results for the nuclear Schrödinger equation are presented for cavities of the radius 3–10 atomic units for LiF and LiCl molecules as samples. The intensities of rovibrational transitions are evaluated within a rough dipole‐like approximation. Perturbation theory gives a clue for qualitative understanding of some features of the spectrum, such as practically constant Δ G (1/2) values for confined molecules in various cavities and essential enlargement of the distance between R ‐ and P ‐band branches in rovibrational spectrum for small cavities. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004