title: Temperature Dependence of HeBr2Isomers' Stability through Rovibrational Multiconfiguration Time-Dependent Hartree Calculations.
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 HeBr2van der Waals complex. All rotational states of energies within 7 cm-1with 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-1at T = 0 K, whereas conversion from linear to T-shaped complexes was observed at temperatures above 2.87 K.
authors: Departamento de Física, Universidad Nacional de Colombia , Calle 26, Cra 39, Edificio 404, Bogotá, Colombia.
authors: Orlando
authors: O
authors: Carrillo-Bohórquez
authors: Departamento de Física, Universidad Nacional de Colombia , Calle 26, Cra 39, Edificio 404, Bogotá, Colombia.
authors: Álvaro
authors: Á
authors: Valdés
authors: Institute of Fundamental Physics (IFF-CSIC), CSIC , Serrano 123, 28006 Madrid, Spain.
authors: Rita
authors: R
authors: Prosmiti