Optical properties of atomic boron in rare gas matrices: An ultraviolet-absorption/laser induced fluorescence study with ab initio and diatomics-in-molecules molecular dynamics analysis

Abstract

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Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals

“…Since these calculations are of the routine present-day level, we included the discussion of the resulting potentials in the ESI. † A comparison of their equilibrium parameters with the selected literature data (mostly ab initio CCSD(T), fits to experimental data and Tang-Toennies models) 23,81,[83][84][85][86][87][88][89][90][91][92][93][94][95][96][97][98][99][100][101] reveals the reasonably good quality of our interaction potentials involving H, He, Li, O, and Ne atoms. The V S B-RG and F-RG potentials have a larger disagreement with the available data.…”

“…In the classical Ar, Kr and Xe rare gas (RG) matrices, TIM was observed for light atomic species. Direct and indirect indications of the TIM were reported for the majority of the first-and second-row atoms, namely, for H, [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] Li, 20,21 B, 22,23 C, [24][25][26][27][28][29] N, [30][31][32][33][34] O (see ref. 35 and references therein) and F. [36][37][38][39][40][41][42] However, the TIM activation energies and rates were reliably determined in the selected RG matrices only for H [5][6][7]9,12,13,15 and O…”

Efficient numerical method for simulating static and dynamic properties of superfluid helium

“…The electron structure calculations were carried out using the Molpro-program suite [37]. For detailed description of the methodology used in the present calculations, see [38,39]. Results from the calculations are shown in Fig.…”

Chemistry in low-temperature matrices

“…Absorptions at 1772.3/1727.2 and 1021.6/1005.7 cm À1 are assigned to n(BC) and n(CS) of 10 B/ 11 B isotopomers of B(CS) 2 . Magnetic 129 and optical 130 properties of B atoms in rare gas matrices have been studied. Absorption spectra have also been measured for mass-selected B 3 molecules and B 3 À anions in Ne matrices at 6 K. 131 Both species are cyclic.…”