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On the stability of the autodissociative ground electronic state of BeH 2+
Author(s) -
Chrysos Michael,
Alikhani M. Esmail,
Jacon Marcel
Publication year - 1995
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.560530109
Subject(s) - dipole , ground state , chemistry , electronic structure , dissociation (chemistry) , atomic physics , infrared , stability (learning theory) , physics , computational chemistry , quantum mechanics , computer science , machine learning , organic chemistry
Abstract It is shown that the mechanism of spontaneous infrared emission enhances substantially the stability of the long‐lived ground electronic state of the exotic BeH 2+ , whose autodissociation becomes possible only via tunneling. The system, initially situated in any vibrational level (except the high‐lying ones for which dissociation is predominate) and statistically distributed over all rotational states, reaches stability through a cascade of dipole emissions toward lower levels. The rapid spatial variation of the dipole moment results in fast radiative processes and might suggest experimental observations easier to perform. The methodology is based on a recently presented analytic discrete variable representation ( DVR ) [D.T. Colbert and W.H. Miller, J. Chem. Phys. 96 , 1982 (1992)] that facilitates calculations. This might prove particularly useful to spectroscopists, allowing a check of the quality of potentials produced by inversion methods or the reliable calculation of spectrochemical quantities. © 1995 John Wiley & Sons, Inc.