title: Accurate ab initio structural parameters of the diatomic and triatomic van der Waals molecules (11)BNg (X(2)Π, A(2)Σ(+)) and (11)BNg2 (X̃(2)B1), Ng = (4)He, (20)Ne, (40)Ar, (84)Kr, and (132)Xe.
abstract: The weakly interacting BNg and BNg2 molecular systems, Ng = He, Ne, Ar, Kr, and Xe, have been thoroughly studied through coupled-cluster RCCSD(T) calculations and large correlation consistent basis sets. For the BNg diatomics, the states examined are the X(2)Π and A(2)Σ(+), and the X̃(2)B1 state for the C2v BNg2 triatomics. A series of corrections render our final results reliable, judging as well from the (limited) experimental numbers available. Both BHe and BHe2 are marginally unbound, whereas the attractive interactions of the BNg X(2)Π states, where Ng = Ne, Ar, Kr, and Xe, are D0 = 19.8, 98.2, 141.9, and 209.1 cm(-1), respectively. For the BRn (Rn = radon) species, an estimated value of interaction energy D0 ≈ 280 cm(-1) is obtained by a D0 versus static polarizability (α) extrapolation. Corresponding atomization energies of the BNg2 (X̃(2)B1) molecules are AE0 = 52.0 (BNe2), 263.4 (BAr2), 384.6 (BKr2), and 576.9 (BXe2) cm(-1).
authors.affiliation: Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens , Panepistimiopolis, Athens 15771, Greece.
authors.forename: Ilias
authors.initials: I
authors.lastname: Magoulas
authors.forename: Aristotle
authors.initials: A
authors.lastname: Papakondylis
authors.forename: Aristides
authors.initials: A
authors.lastname: Mavridis