Electric properties of the azide ion calculated with a systematic sequence of Gaussian-type basis sets

Maroulis, George; Hatzis, A; Haskopoulos, Anastasios

doi:10.1016/j.chemphys.2005.10.020

Cited by 5 publications

(1 citation statement)

References 22 publications

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“…Albeit the relatively large number of works on nitrogen chains, not so many other species were considered in a confined environment. In particular, despite the extensive literature investigating the spectroscopic features of the azide ion in crystal or gas phase [34][35][36][37][38][39][40][41][42] as well as solvated [43][44][45][46][47][48][49][50][51][52][53][54][55], N − 3 was never studied in a confined environment. Considering that N − 3 often represents a precursor in the synthesis of energetic molecules, e.g.…”

Section: Introductionmentioning

confidence: 99%

A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes

Battaglia

Evangelisti

Leininger

et al. 2020

Diamond and Related Materials

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In this contribution we propose a novel and accurate intermolecular potential that can be used for the simulation of the azide anion confined inside carbon nanotubes of arbitrary size. The peculiarity of our approach is to include an explicit term, modeling the induction attractive contributions from the negatively charged azide ion, that can be generalized to other ions confined in carbon nanotubes of different size and length. Through a series of accurate DLPNO-CCSD(T) calculations, we show that this potential reproduces the ab initio interaction energy to within a few kcal/mol. The potential is implemented in a molecular dynamics program, with which we carried out illustrative simulations to demonstrate the effectiveness of our approach. At last, the guidelines provided by this investigation can be applied to build up force fields for many neutral/ionic molecular species confined within carbon

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