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Updated: Mar 12, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Temperature Dependence of HeBr2 Isomers' Stability through Rovibrational Multiconfiguration Time-Dependent Hartree
Orlando Carrillo-Bohórquez1, Álvaro Valdés1, Rita Prosmiti2
1Departamento de Física, Universidad Nacional de Colombia , Calle 26, Cra 39, Edificio 404, Bogotá, Colombia.
Abstract:
The multiconfiguration time-dependent Hartree (MCTDH) method using a six-dimensional Hamiltonian that includes all rotational and vibrational degrees of freedom and an ab initio potential energy surface was employed to calculate the rovibronic states of the HeBr2 van der Waals complex. All rotational states of energies within 7 cm -1 with respect to the energy of the linear ground state were calculated without restriction of the total angular momentum. In total, we obtained 500 and 320 rotationally excited states of the ground vibrational T-shaped and linear isomers of the HeBr2, respectively, and compared them with those predicted by the rigid rotor model. A thermodynamic model was then introduced to determine the relative stability of the two conformers as a function of the temperature. On the basis of the present results, the linear conformers were found to be energetically more stable than the T-shaped ones by 1.14 cm-1 at T = 0 K, whereas conversion from linear to T-shaped complexes was observed at temperatures above 2.87 K.
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