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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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10.1007/s10059-013-0192-9

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1432-2234

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Adiabatic and quasidiabatic study of FrRb struct

Authors: Ibtissem Jendoubi Chedli Ghanmi Hamid Berriche
Publish Date: 2016/05/05
Volume: 135, Issue: 5, Pages: 142-
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Abstract

Ab initio investigations are performed for the FrRb using a standard quantum chemistry approach based on pseudopotentials for atomic core representations Gaussian basis sets and full configuration interaction calculations A diabatisation procedure based on the effective Hamiltonian theory and an effective metric is used to produce the quasidiabatic potential energy Firstly we determine the adiabatic and quasidiabatic potential energies and the spectroscopic constants for the ground and several excited states of 13Σ+ 13Π and 13Δ symmetries Their predicted accuracy is discussed by comparing our well depths and equilibrium positions with the available theoretical results Secondly we calculate the permanent dipole moments for a wide range of internuclear distances The adiabatic permanent dipole moments for the 151Σ+ electronic states have revealed ionic characters related to electron transfer and yielding both Fr−Rb+ and Fr+Rb− arrangements Finally the transition dipole moments between neighbor electronic states revealed many peaks around the avoided crossing positions

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