科研之友
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摘要
A computational study of arsenic dicarbide has been carried out. In agreement with the experimental evidence theoretical calculations predict a (2)Pi ground state. However, a cyclic B-2(2) species is found just about 3-4 kcal/mol higher in energy. The B-2(2) species is shown to be a true minimum with a predicted barrier for isomerization around 7-8 kcal/mol. An analysis of the bonding suggests that the B-2(2) state is a truly cyclic species. The preference for the linear arrangement appears to be due to weaker Pauli repulsion, since both electrostatic and orbital terms seem to favor the cyclic isomer.
- 出版日期2010-1-26
