Relation between properties of long-range diatomic bound states

0392139 - ÚOCHB 2014 RIV US eng J - Journal Article
Špirko, Vladimír - Sauer, S. P. A. - Szalewicz, K.
Relation between properties of long-range diatomic bound states.
Physical Review. A. Roč. 87, č. 1 (2013), 012510/1-012510/6. ISSN 1050-2947
R&D Projects: GA ČR GAP208/11/0436; GA MŠMT(CZ) LH11022
Institutional research plan: CEZ:AV0Z40550506
Keywords : potential-energy curve * ab-initio calculations * configuration-interaction calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.991, year: 2013

Long-range states of diatomic molecules have average values of internuclear separations R at least one order of magnitude larger than the equilibrium value of R. For example, the helium dimer He-4(2) has a single bound state with R of about 50 angstrom. We show that the properties of these states, such as R , the dissociation energy, or the s-wave scattering length, can be related by simple, yet very accurate, formulas if a potential-energy curve is known. By examining a range of ab initio and empirical helium dimer potentials as well as scaling these potentials, we found that the formulas remain accurate, even if very approximate potentials were used. In addition to He-4(2), we present results for Be-9(2), Ne-20(2), and KRb
Permanent Link: http://hdl.handle.net/11104/0221098