Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit.

The asymptotic, R → ∞, behavior of the potential-energy and dipole-moment functions (PEFs and DMFs) for all six (1,2)Σ+, (1,2)Π, Σ-, and Δ electronic states converging to the ground C(3P) + O(3P) dissociation limit of the CO molecule are studied in the framework of long-range (LR) perturbation theory. The analytical expressions for the leading coefficients of the LR expansion, C5/R5 for PEF and d4/R4 for DMF, in terms of the atomic quadrupole constants and static dipole polarizabilities are derived. The exact relationships between the LR coefficients for the states of different spatial symmetry are established as well.

Ab initio interatomic potentials and transport properties of alkali metal (M = Rb and Cs)-rare gas (Rg = He, Ne, Ar, Kr, and Xe) media.

We performed a first principle systematic calculation on the adiabatic potential energy curves (PECs) of alkali metal (M = Rb and Cs) - rare gas (Rg = He, Ne, Ar, Kr, and Xe) van der Waals molecules over a wide range of interatomic distance R. All electron basis sets of triple and quadruple zeta valence quality were used for the He, Ne, Ar and Kr atoms. Scalar relativistic effects were taken into account for the heavy Rb, Cs and Xe atoms by means of Dirac-Fock effective core potentials.

Peculiarities of high-overtone transition probabilities in carbon monoxide revealed by high-precision calculation.

In the recent work devoted to the calculation of the rovibrational line list of the CO molecule [G. Li et al., Astrophys.

Direct-potential-fit analyses yield improved empirical potentials for the ground X (1)Σ(+)(g) state of Be2.

We have performed new direct-potential-fit (DPF) analyses of the rotationally resolved A (1)Π(u)(ν'=2,3;J' =1,2)→X(1)Σ(+)(g) (ν" ∈[0,11];J" ∈[0,3]) stimulated emission pumping spectra of Be2 [J. M. Merritt, V.

Rapid, accurate calculation of the s-wave scattering length.

Transformation of the conventional radial Schrödinger equation defined on the interval r ∈ [0, ∞) into an equivalent form defined on the finite domain y(r) ∈ [a, b]  allows the s-wave scattering length a(s) to be exactly expressed in terms of a logarithmic derivative of the transformed wave function φ(y) at the outer boundary point y = b, which corresponds to r = ∞. In particular, for an arbitrary interaction potential that dies off as fast as 1/r(n) for n ≥ 4, the modified wave function φ(y) obtained by using the two-parameter mapping function r(y; ̄r,β) = ̄r[1 + 1/β tan(πy/2)] has no singularities, and a(s) = ̄r[1 + 2/πβ 1/φ(1) dφ(1)/dy]. For a well bound potential with equilibrium distance r(e), the optimal mapping parameters are ̄r ≈ r(e) and β ≈ n/2 - 1.

Direct deperturbation analysis of the A 2Pi approximately B 2Sigma+ complex of 7,6LiAr isotopomers.

Direct deperturbation analysis of the highly accurate experimental rovibronic term values of the A (2)Pi approximately B (2)Sigma(+) complex of LiAr [R. Bruhl and D. Zimmermann, J.