Related papers: Towards the "puzzle" of Chromium dimer Cr$_2$: predicting the Born-Oppenheimer rovibrational spectrum

Towards the "puzzle" of Chromium dimer Cr$_2$: predicting the Born-Oppenheimer rovibrational spectrum

URL: http://arxiv.org/abs/2401.03259v3
Date: Sat, 24 Aug 2024 16:18:15 GMT
Title: Towards the "puzzle" of Chromium dimer Cr$_2$: predicting the Born-Oppenheimer rovibrational spectrum
Authors: Horacio Olivares-Pilón, Daniel Aguilar-Díaz, Alexander V. Turbiner,
Abstract summary: This paper calculates the potential energy curve for the state $X1Sigma+$ of the Cr$$$ dimer. It is found for the first time for the whole range of internuclear distances $R$.
Score: 44.99833362998488
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Abstract: The experimentally-observed non-trivial electronic structure of the Cr$_2$ dimer has made the calculation of its potential energy curve a theoretical challenge in the last decades. By matching the perturbation theory at small internuclear distances $R$ and the multipole expansion at large distances $R$ (supposedly both of asymptotic nature), and by adding a few Rydberg-Klein-Rees (RKR) turning points, extracted from experimental data by Casey-Leopold (1993), the analytic form of the potential energy curve for the ground state $X^1\Sigma^+$ of the Cr$_2$ dimer is found for the first time for the whole range of internuclear distances $R$. This has the form of a two-point Pad\'e approximant and provides an accuracy of 3-4 decimal digits in 29 experimental vibrational energies. The resulting ground state $X^1\Sigma^+$ potential curve supports 19694 rovibrational states with a maximal vibrational number $\nu_\text{max}=104$ at zero angular momentum and with a maximal angular momentum $L_\text{max}=312$ with energies $> 10^{-4}$ { hartree}, and additionally 218 weakly-bound states (close to the dissociation limit) with energies $< 10^{-4}$ { hartree}.

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