An extended geminal calculation of the three-body potential for the ground state of the helium trimer

Autor:	Jan Almlöf, I. Røeggen
Rok vydání:	1996
Předmět:	Geminal Gaussian chemistry.chemical_element Trimer Type (model theory) Condensed Matter Physics Equilateral triangle Biochemistry symbols.namesake chemistry symbols Physical and Theoretical Chemistry Atomic physics Ground state Helium Basis set
Zdroj:	Journal of Molecular Structure: THEOCHEM. 388:331-337
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(96)80047-9
Popis:	The three-body potential for the ground state of the helium trimer is determined by an extended geminal model. The model includes triple pair correlation terms calculated by the coupled-cluster model CCSD(TQ). The basis set for the calculation is an uncontracted (17s, 6p, 4d, 3f) set of Gaussian type functions contracted to [8s, 6p, 4d, 3f]. Three different types of configurations were considered: (i) equilateral triangles of side R, R ∈ {3, 5, 4.0,…, 8.5, 9.0} u.a., (ii) linear configurations with R12 = R23, R12 ∈ {3.5, 4.0, …, 8.5, 9.0} a.u., and a set of pseudo-random configurations. The value of the three-body potential for the triangular and the linear configuration with equal distance R = 5.669289 a.u. = 3.0 A , is respectively −0.072 μHartree and −0.053 μHartree. In the long range region the calculated potential is very close to the Axilrod-Teller triple-dipole energy.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::13b56d81ac5bfe2d0d32daeaceb6a431 https://doi.org/10.1016/s0166-1280(96)80047-9 Zobrazit plný text záznamu Full Text from ScienceDirect