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Observation of the (CNCH2CHCl)+ ion and investigation of its structure

✍ Scribed by Liusi Sheng; Zhiyong Luo; Fei Qi; Hui Gao; Yunwu Zhang; Ming-Bao Huang

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
530 KB
Volume
233
Category
Article
ISSN
0009-2614

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✦ Synopsis

The (CNCH,CHCl)+-ion has been observed in synchrotron radiation photoionization experiments for CH,CN + CH,CHCI van der Waals clusters, its appearance potential being 9.74 + 0.02 eV. Experimental results indicate that it is a stable ion rather than a weakly bound cluster, which has been confirmed by ab initio HF/3-21G * calculations. The structure of the ion has been determined by theoretical calculations.

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✍ Alexander I. Boldyrev; Paul von R. Schleyer πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 549 KB

The geometries and fundamental frequencies of the LiBOF anion and the LiB02 molecule were calculated ab initio at MP2/6-3 I+ G\*. Linear forms have the lowest energy in both cases. The calculated electron affinity (EA ) of LiBOz is nearly the same when usingKoopmans'theorem,aswel1astheAPWHFandAPMP2,