Schematic representation of coordinate system for He3Br2 complex.
Contour plots of the He3Br2 potential energy surface, V(r, R 1, R 2, R 3, θ1, θ2, θ3, φ1, φ2) in the ZX (a and b) and XY (c and d) Cartesian planes. The Br2 distance is fixed at 2.281 Å along the Z-axis, while the geometry of the tetra-atomic molecule is fixed to a linear (0,2) configuration (a), police-nightstick (1,1) configuration (b and c), and tetrahedral (2,0) configuration (d) with the He atoms in the equilibrium positions of Table I. Contour intervals are of 5 cm−1 for energies from 135 to 80 cm−1.
Angular and radial probability density distributions of the indicated He2Br2 (0,2), (1,1), and (2,0) conformers, respectively. The set of coordinates used to describe the He2Br2 complex is (r, R 1, R 3, θ1, θ3, φ1) (see Fig. 1). In the top and bottom panels we add a subindex to the legends indicating if we are considering the He1 (solid lines) or the He3 (dashed lines). In the top panel, we plot the distributions in θ1, 3, in the central panel in φ1, and in the bottom panel in R1, 3.
Probability density distributions in θ1 (black/solid), θ2 (red/gray), and θ3 (blue/dashed) in degrees of the He3Br2 (1,2), (2,1), and (3,0) conformers in the top, central, and bottom panels, respectively.
Probability density distributions in R1 (black/solid), R2 (red/gray), and R3 (blue/dashed) in angstroms of the He3Br2 (1,2), (2,1), and (3,0) conformers in the top, central, and bottom panels, respectively.
Two dimensional angular density distributions in φ1 and φ2 in degrees of the He3Br2 (1,2), (2,1), and (3,0) conformers in the top, central, and bottom panels, respectively.
Potential well-depths (D e in cm−1) and equilibrium distances (R e in angstroms and in degrees) for the different (#T,#L) minima of the HeNBr2 systems, with N=1,2,3 and r e = 2.281 Å.
CCSD(T) interaction energies and their complete basis set limit values using small-core ECP10MDF pseudopotentials in conjunction with the indicated AVXZ-PP and AVXZ (with X=T, Q, and 5) basis sets for Br atoms and He atoms, respectively. B stands for a bending configuration of one of the He-atoms (see Fig. 2(a)).
Parameters used in the POTFIT program. We include for each coordinate its range, the number of the primitive basis sets and the type of them. The number of natural potentials (see text) the relevant regions of the potential considered and the rms error for the fits are also listed. Contr indicates the mode over which a contraction is performed.
Number of SPF and least populated orbital population of the MCTDH improved relaxation calculations.
Vibrationally averaged structures (), ZPE, and binding energies (D0) for the different HeNBr2 isomers, with N=1,2,3. The comparison with experimental observations (Ref. 9) and previous theoretical results (Refs. 29 and 34) is also included. Distances are in angstroms and energies are in cm−1.
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