Quantum Monte Carlo studies of anisotropy and rotational states in HeNCl2

Autor:	K. Birgitta Whaley, Michele A. McMahon
Rok vydání:	1995
Předmět:	Physics Variational method Excited state Quantum Monte Carlo Monte Carlo method Physics::Atomic and Molecular Clusters Cluster (physics) General Physics and Astronomy Monte Carlo method for photon transport Diffusion Monte Carlo Physical and Theoretical Chemistry Atomic physics Anisotropy
Zdroj:	The Journal of Chemical Physics. 103:2561-2571
ISSN:	1089-7690 0021-9606
Popis:	We investigate ground and rotationally excited states of HeNCl2 (N=1,6,20) using variational (VMC) and diffusion Monte Carlo (DMC). The structure of these clusters is dominated by the He–Cl2 interaction, which has a well depth of about 30 K and a minimum in the perpendicular orientation. Results using the full, anisotropic potential are compared with those using an isotropic approximation. The effect of anisotropy is notable for the N=6 cluster in which the perpendicular well enhances the formation of a ring of six He atoms around the Cl–Cl bond axis. Because of the stability of this ring, the He6Cl2 structure is not significantly affected by rotational excitation to the L=2 state. However, such an excitation does cause both the He and Cl2 densities to delocalize slightly in the He20Cl2 cluster. For all of these cluster sizes, the Cl2 density is distributed on and about the cluster center. This behavior is similar to SF6 in HeN, N
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::77865072e64c2e0f0acb198e7f70c8ee https://doi.org/10.1063/1.469678 Zobrazit plný text záznamu