Jerosimić Stanka, Milovanović Milan, Mitić Marko, Wester Roland, Gianturco Francesco A
University of Belgrade -, Faculty of Physical Chemistry, Stu-dentski trg 12-16, 11158, Belgrade, Serbia.
Institut für Ionenphysik und Angewandte Physik, Universitaet Innsbruck, Technikerstr. 25, A-6020, Innsbruck, Austria.
Chemphyschem. 2023 Nov 16;24(22):e202300248. doi: 10.1002/cphc.202300248. Epub 2023 Oct 24.
We present results of quantum structure calculations aimed at demonstrating the possible existence of dipole-bound states (DBS) for the anion , a species already detected in the Interstellar medium (ISM). The positive demonstration of DBS existence using ab initio studies is an important step toward elucidating possible pathways for the formation of the more tightly bound valence bound states (VBS) in environments where free electrons from starlight ionization processes are known to be available to interact with the radical partner of the title molecule. Our current calculations show that such excited DBS states can exist in , in agreement with what we had previously found for the smallercyanopolyyne in the series: the anion. This system has a very weakly bound anion with binding energies of about 3 and 9 cm for the and DBS, respectively.
我们展示了量子结构计算的结果，旨在证明星际介质（ISM）中已检测到的阴离子 可能存在偶极束缚态（DBS）。使用从头算研究对DBS存在的正面证明是朝着阐明在已知有来自星光电离过程的自由电子可与标题分子的自由基伙伴相互作用的环境中形成更紧密束缚的价束缚态（VBS）的可能途径迈出的重要一步。我们目前的计算表明，这种激发的DBS态可以存在于 中，这与我们之前对该系列中较小的氰基多炔：阴离子所发现的结果一致。该系统有一个非常弱束缚的阴离子，其 和 DBS的结合能分别约为3和9 cm 。
