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Structural, spectroscopic and thermodynamic aspects of azide-water clusters: an approach using a conjugated prescription of stochastic and quantum chemical methods

Authors
  • NASKAR, P
  • ROY, R
  • TALUKDER, S
  • CHAUDHURY, P
Publication Date
Dec 03, 2018
Identifiers
DOI: 10.1002/2014GL061316
OAI: oai:dsapce.library.iitb.ac.in:100/22721
Source
DSpace at IIT Bombay
Keywords
License
Unknown
External links

Abstract

In this work, we have used the stochastic search strategy of adaptive mutation simulated annealing (AMSA) as the search tool to explore quantum chemical potential energy to find structures for N-3((-)) (H2O)(n) clusters for n up to 8. The evaluated structures are then further refined at higher levels of theories to get more accurate values of IR frequencies, interaction energy (IE), solvation energy (SE) and vertical detachment energy (VDE). The variations of IE, SE and VDE are also observed and critically discussed to understand the observed trends and their correspondence with experimental findings. In a real experimental scenario, where finite temperature is present, any obtained property will be dictated by contribution from local isomers along with the global one. Keeping this important fact in mind, we have investigated conformational populations of different isomers for the atmospherically relevant temperature range between 200 K and 300 K. [GRAPHICS] .

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