We present a quantum mechanical investigation of rotational energy transfer in cold collisions of CH + with 4 He atoms. We use a global 3D potential energy surface obtained using the reproducing Kernel Hilbert Space (RKHS) method. Rotational deactivation transition cross-sections are performed for collision energy ranging from 10 −6 to 3000 cm −1 and the corresponding rotational deactivation and excitation rate coefficients are evaluated for the transitions of levels up to j = 5 and temperatures up to 500 K. We also discuss the validity of the rigid rotor approximation for this collision.
We present a theoretical study of the Zeeman relaxation of the magnetically trappable lowest field seeking state of MnH( 7 ) in collisions with 3 He. We analyze the collisional Zeeman transition mechanism as a function of the final diatomic state and its variation as a function of an applied magnetic field. We show that as a result of this mechanism the levels with M j >2give negligible contributions to the Zeemam relaxation cross section. We also compare our results to the experimental cross sections obtained from the buffer gas cooling and magnetic trapping of this molecule and investigate the dependence of the Zeeman relaxation cross section on the accuracy of the three body interaction at ultralow energies.
The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.
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