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A theoretical study of structure and stability of various Ge2Hm− (m=0–5) ions by Paola Antoniotti; Lorenza Operti; Roberto Rabezzana; Gian Angelo Vaglio is a Chemistry article available to read on EtoBox.

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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 2 H m 2 ðm 1⁄4 0 2 5Þ anions. The geometrical structure and relative stability of isomeric anions have been investigated at the DFT level of calculation with a triple-z basis sets. Single point calculations at the CCSD(T) level were performed with a 6-311 þ 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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Author

Paola Antoniotti; Lorenza Operti; Roberto Rabezzana; Gian Angelo Vaglio

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2003

Language

EN

Field

Chemistry (Physical Sciences)