Ab initio study of (CO2)−: structures and stabilities of isomers

Morihisa Saeki, Tatsuya Tsukuda, Takashi Nagata

doi:10.1016/s0009-2614(01)00396-7

Ab initio study of (CO2)−: structures and stabilities of isomers

DOI Web Site Web Site 被引用文献4件

書誌事項

公開日: 2001-06

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DOI

10.1016/s0009-2614(01)00396-7

公開者: Elsevier BV

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説明

Abstract The geometrical structures and stabilities of (CO 2 ) n − with the size range 3⩽ n ⩽6 are investigated by ab initio calculations including the effects of electron correlation. The calculations have shown that the structures of (CO 2 ) n − can be formulated by either CO 2 − ·(CO 2 ) n −1 or C 2 O 4 − ·(CO 2 ) n −2 , and that the geometry of the (CO 2 ) 2 − dimer remains more or less in all the optimized structures. In all the sizes investigated in the present study, the most stable isomers are of the C 2 O 4 − ·(CO 2 ) n −2 form, being consistent with the results obtained in photoelectron spectroscopic studies.