Transport and dynamic properties of O2+(X2Πg) in Kr under the action of an electrostatic field: Single or multiple potential energy surface treatment

Ion transport and dynamic properties are calculated through molecular dynamics simulation of the motion of O-2(+) in Kr under the action of an electrostatic field. The two lower potential energy surfaces (X) over tilde (2)A '' and (A) over tilde (2)A' are considered for the interaction of the Pi ground state of the ion with a closed shell noble gas. First, we study the reproduction of experimental mobility data through the use of single and multiple potential energy surfaces and establish the contribution of both lower energy states to the interactions. Further, we obtain mean energies and components of the diffusion coefficient parallel and perpendicular to the field, the latter through calculation of the velocity correlation functions. We also calculate components of the angular momentum which provide a measure of the collisional rotational alignment of the ions at high field strength. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3589164]