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Theoretical Study of Possible Reaction Mechanisms for the Formation of Carbodiimide in the Interstellar Medium (ISM) and Polarizabilities of Carbodiimide

  • Manisha Yadav
  • Shivani
  • Alka MisraEmail author
  • Poonam Tandon
Theoretical Paper

Abstract

The Structure of carbodiimide has been studied by using quantum chemical methods. Carbodiimide (HNCNH) has been detected towards Sagittarius B2 (N) in interstellar medium (ISM). Two reaction mechanisms have been proposed to study the formation of interstellar Carbodiimide. The first reaction mechanism is based on molecule-radical and the second one is a radical-radical mechanism, through previously detected interstellar molecules or radicals. Quantum chemical calculations have been performed by using density functional theory (DFT) and Moller-Plesset second order perturbation (MP2) theory, in gas phase as well as in polarizable continuum model (PCM). The proposed reaction paths are exothermic and barrierless which indicates the possibility of carbodiimide formation in ISM. Several basis sets have been used to verify the validity and accuracy of the results. The isotropic and anisotropic polarizabilities of carbodiimide have been calculated from relevant tensor components for both reaction mechanisms with the help of data obtained by DFT/B3LYP and MP2 methods using aug-cc-pVTZ basis sets in gaseous phase as well as in PCM.

Keywords

Interstellar molecules Carbodiimide Quantum chemical methods Polarizability 

Notes

Acknowledgments

The financial support to A. Misra (PI) and Shivani (RA) from Council of Science & Technology (CST) under major research project (CST/4053) is gratefully acknowledged.

Supplementary material

11084_2019_9577_MOESM1_ESM.docx (13 kb)
ESM 1 (DOCX 13 kb)

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Copyright information

© Springer Nature B.V. 2019

Authors and Affiliations

  • Manisha Yadav
    • 1
    • 2
  • Shivani
    • 1
  • Alka Misra
    • 1
    Email author
  • Poonam Tandon
    • 2
  1. 1.Department of Mathematics and AstronomyUniversity of LucknowLucknowIndia
  2. 2.Department of PhysicsUniversity of LucknowLucknowIndia

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