Abstract
Results of theoretical investigation are reported for negative ion clusters formed from GeH 4 in gas phase mass spectrometric experiments under chemical ionization conditions. Ab initio quantum chemical calculations have been performed on Ge 2H m − (m=0−5) anions. The geometrical structure and relative stability of isomeric anions have been investigated at the DFT level of calculation with a triple-ζ basis sets. Single point calculations at the CCSD(T) level were performed with a 6-311+G(3df,2p) basis set, to better evaluate the relative stability of the investigated species. Heats of formation of the anions have also been determined with the G2 method.
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