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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Analytical potential energy functions and spectroscopic properties for the ground and low-lying excited states of KRb.


PMID 23041922

Abstract

The potential energy curves (PECs) of the ground state X(1)Σ(+) and two low-lying excited states 1(3)Σ(+) and 1(3)П of KRb molecule have been calculated using the multireference configuration interaction method and the effective core potential basis set. The PECs are fitted into analytical potential energy functions (APEFs) using the Morse long-range potential. The spectroscopic parameters for the states are determined using the analytical derivatives of APEFs. The vibrational energy levels have been calculated by solving the radial Schrödinger equation of nuclear motion based on the APEFs, and compared with the theoretical and experimental works available at present.

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276332
Rubidium, ingot, 99.6% trace metals basis
Rb