Ab initio investigation of the lowest X˜2A″ and A˜

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

“…The potential energy surfaces of the two lowerX 2 A and A 2 A states of KrO 2 + have been calculated recently through an accurate ab initio RCCSD(T) calculation 18 and we employ them here for the reproduction of transport and dynamic properties of the O 2 + in Kr at the whole experimental field range. It has been found that the ground state, with the aug-cc-pVQZ basis set, acquires a rather deep asymmetric minimum for a non-bonded system, of 0.230 eV depth, at distance r m = 2.996 Å and angle between Kr and the center of mass of O 2 + of 125.9 • .…”

“…18 In order to make certain the smooth interpolation and accurate calculation of the derivative quantities, we calculate and store their values over a fine grid of 100 × 90 points. The latter have been produced in terms of a coarse grained grid defined by a set of 30 × 7, (r i , θ i ), points.…”

“…18 The system has been studied primarily for the vibrational relaxation [19][20][21][22][23][24] and transport properties 24 of O 2 + in Kr and information about the ion-atom interaction has been accumulated through various approaches in the past. 18 The system has been studied primarily for the vibrational relaxation [19][20][21][22][23][24] and transport properties 24 of O 2 + in Kr and information about the ion-atom interaction has been accumulated through various approaches in the past.…”