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High-level ab initio calculations are employed to generate potential energy curves for rare gas cations, RG+, interacting with neutral atoms of other rare gases, RG', that are lighter (RG' = Ne-Rn). The calculations employ the RCCSD(T) method, with doubly-augmented basis sets of quintuple-ζ quality. The interaction potential curves, with the full counterpoise correction applied, are calculated point-by-point. Spin-orbit coupling is applied analytically in an atom-based model. The potentials are used to calculate spectroscopic parameters, which are then compared to recent experimental work, and the very limited previous theoretical work. In addition, the potentials are used to calculate ion transport properties and the ion mobilities are compared to the few experimental data available. [ABSTRACT FROM AUTHOR]

New ionic complexes of fullerene C60: {CrI(C6H6)2•+} · (C60•-) · C6H4Cl2(1); {(MDABCO+) · CoIITMPP·}2 · (C60-)2 · (C6H4Cl2)2.5 · (C6H5CN)1.5 (2); and (DMETEP+)2 · (C60-)2 · {(MnIITPP)2 · DMP} · (C6H4Cl2)5(3) were obtained and studied by temperature EPR, SQUID and optical spectroscopy. Fullerene radical anions were shown to form (C60-)2 dimers in these complexes. The (C60-)2 dimer in 1 reversibly forms in the 160-240 K range and is bonded by one single bond (σ-dimer). According to magnetic data this dimer is diamagnetic. Complex 2 contains a new type of (C60-)2 dimer bonded by two single bonds (π-dimer). Magnetic measurements show that this dimer has about two spins per dimer and, consequently, has biradical state at 300 K. The energy gap between triplet and singlet states for this dimer was estimated to be 70 ± 2 CM-1. Complex 3 contains dimers of both types. The σ-dimer has 86% occupancy and the occupancy for the π-dimer is only 14%. It was shown that σ-dimer in 3 has the highest stability among studied ionic complexes of fullerenes and dissociates only in the 320-360 K range. The reasons for the difference in the electronic states of σ- and π-dimers of (C60-)2 are discussed. [ABSTRACT FROM AUTHOR]