Papers
Topics
Authors
Recent
Gemini 2.5 Flash
Gemini 2.5 Flash
173 tokens/sec
GPT-4o
7 tokens/sec
Gemini 2.5 Pro Pro
46 tokens/sec
o3 Pro
4 tokens/sec
GPT-4.1 Pro
38 tokens/sec
DeepSeek R1 via Azure Pro
28 tokens/sec
2000 character limit reached

Ab initio potential energy curve for the ground state of beryllium dimer (1808.05683v1)

Published 16 Aug 2018 in physics.chem-ph

Abstract: This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state $X1\Sigma_g+$ of the beryllium dimer, Be$_2$. High accuracy and reliability of the results is one of the primary goals of the paper. To this end we apply large basis sets of Slater-type orbitals combined with high-level electronic structure methods including triple and quadruple excitations. The effects of the relativity are also fully accounted for in the theoretical description. For the first time the leading-order quantum electrodynamics effects are fully incorporated for a many-electron molecule. Influence of the finite nuclear mass corrections (post-Born-Oppenheimer effects) turns out to be completely negligible for this system. The predicted well-depth ($D_e=934.5\pm2.5\,\mbox{cm}{-1}$) and the dissociation energy ($D_0=808.0\,\mbox{cm}{-1}$) are in a very good agreement with the most recent experimental data. We confirm the existence of the weakly bound twelfth vibrational level [Patkowski et al., Science 326, 1382 (2009)] and predict that it lies just about 0.5 $\mbox{cm}{-1}$ below the onset of the continuum.

Summary

We haven't generated a summary for this paper yet.