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Adiabatic and diabatic representations of potential energy curves for the (NaRb)+ system

✍ Scribed by T. Romero; J. de Andrés; M. Albertí; J.M. Lucas; J. Rubio; J.P. Daudey; A. Aguilar

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
565 KB
Volume
261
Category
Article
ISSN
0009-2614

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✦ Synopsis

Potential energy curves of (NaRb) + are investigated by an ab initio one-electron approach. The inner electrons are modelled by non-empirical relativistic pseudopotentials. The core polarization potential is included and the deviation of the core-core interaction from I/R has been corrected. The spectroscopic constants of the ground (12E ÷) and lowest excited bound states (222~ ÷, 32E ÷, 42E +, 1217) are derived. From an analysis of the adiabatic electronic wavefunctions a qualitative diagram of diabatic electronic energies in the range of internuclear distances (4-40 a0) is made. Adiabatic electronic basis for the (NaRb) + molecular system is defined and electrostatic coupling matrix elements have been calculated.

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