The ground state of (He-H-He)(+) from correlated ab initio calculations

• Autorzy: Komasa J. , Rychlewski J.
• Języki publikacji: EN

Abstrakty

EN

He2H(+) ion in its ground state is studied by means of ab initio methods taking into account the electron correlation. Geometry optimization at the CCSD(T)/cc-pV5Z level of theory has been performed and the potential energy hypersurface scan is presented. The optimum conformation is linear and symmetric with the proton at the He-He midpoint and the He-H distance equal to 1.75 bohr. Stabilization energy with respect to the He2H(+) --- HeH(+) + He dissociation channel has been computed. Additionally, a single point variational calculations with the use of the Exponentially Correlated Gaussian wave functions have been performed. They supply an upper bound to both the total electronic energy (-5.903505 hartree) and the stabilization energy (-13.224 kcal/mol). A comparison of the results from both the perturbational coupled cluster and variational methods is presented.

Słowa kluczowe

EN

electron correlation; coupled cluster; exponentially correlated functions; helium dimer; HeH(+)

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1353--1360
• Opis fizyczny: Bibliogr. 30 poz., tab., wykr.

Twórcy

autor

Komasa J.

autor

Rychlewski J.

• Department of Chemistry A. Mickiewicz University Grunwaldzka 6 60-780 Poznań Poland