Mixed beryllium carbon dianions and have been examined using ab initio methods. The dianionic systems have been investigated in detail with respect to electron autodetachment as well as with respect to fragmentation. Only linear isomers have been found to represent geometrically stable isomers, i.e., are minima on the corresponding potential energy surfaces. While a linear isomer of the dianions lies on the verge of electronic stability, a linear isomer of the dianions, better referred to as is the smallest free stable Be–C dianion. To estimate the lifetime of the system we have calculated the repulsive Coulomb barrier following ab initio approaches introduced in this work and used this potential to compute the tunnel probability with the help of Wentzel–Kramer–Brioullin theory. The tunnel probability makes the lifetime of the system directly accessible, when the electron detachment energy (EDE) is known. All calculated EDEs yield lifetimes markedly longer than 5 μs, which is the lower limit for experimental observation in a mass spectrometer.
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1 May 2000
Research Article|
May 01 2000
Tunnelling lifetimes of metastable and binding properties of stable covalent dianions
A. Dreuw;
A. Dreuw
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany
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L. S. Cederbaum
L. S. Cederbaum
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany
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J. Chem. Phys. 112, 7400–7408 (2000)
Article history
Received:
December 06 1999
Accepted:
February 10 2000
Citation
A. Dreuw, L. S. Cederbaum; Tunnelling lifetimes of metastable and binding properties of stable covalent dianions. J. Chem. Phys. 1 May 2000; 112 (17): 7400–7408. https://doi.org/10.1063/1.481340
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