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DFT study of the electronic structure and Jahn–Teller effect of tetrabromomethane cation
Author(s) -
Miguel Beatriz,
García de la Vega José Manuel
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10410
Subject(s) - chemistry , jahn–teller effect , ionization , density functional theory , electronic structure , quantum chemical , computational chemistry , ionization energy , quantum , path (computing) , molecular physics , atomic physics , ion , physics , molecule , quantum mechanics , organic chemistry , computer science , programming language
A density functional theory study of the cation obtained by ionization of tetrabromomethane is reported. C 2 v is the only one of the possible structures of subgroups of T d group, which presents energies below the first vertical ionization. A slight minimum corresponding to a C 3 v structure in a complex of CBr + 3 Br, similar to CF + 4 , has been found. A detailed study of the reaction path for producing CBr + 3+ Br is considered. Different possible outcomes of the experiments are discussed in light of the theoretical results. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003