A Quantum Chemical Definition of Electron-Nucleus Correlation Energy

Patrick Cassam-Chenaï (1) , Bingbing Suo (2, 3, 4) , Wenjian Liu (4, 3)

1 JAD - Laboratoire Jean Alexandre Dieudonné
2 Institute of Modern Physics
3 College of Chemistry and Molecular Engineering [Beijing]
4 CCSE - Center for computational Science and Engineering [Peking]

We introduce a definition of electron-nucleus correlation energy by analogy with the quantum chemical definition of electronic correlation energy. The uncorrelated reference function is obtained by repeated electron-nucleus mean field configuration interaction steps until self-consistency is achieved. Electron-nucleus correlation and electronic correlation energies are compared on dihydrogen isotopologues.

Mots clés: electronic correlation; non Born-Oppenheimer; electron-nucleus correlation

Domaines: Chimie théorique et/ou physique

Patrick Cassam-Chenaï, Bingbing Suo, Wenjian Liu. A Quantum Chemical Definition of Electron-Nucleus Correlation Energy. WATOC 2017, Aug 2017, Munich, Germany. , 2017. ⟨hal-01906882⟩