http://orcid.org/0000-0002-1511-8218
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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 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.
GRAPHICAL ABSTRACT
Acknowledgements
P.N. thanks Council of Scientific & Industrial Research: Human Resource Development Group, New Delhi, India, for the award of a Senior Research Fellowship [09/028(0938)/2014-EMR-I]. R.R. sincerely acknowledges Indian Institute of Technology, Bombay Powai, Mumbai, India, for granting a Junior Research Fellowship and S.T. thanks Science and Engineering Research Board, Department of Science and Technology, Government of India, for the award of a National Post Doctoral Fellowship [PDF/2017/000233].
Disclosure statement
No potential conflict of interest was reported by the authors.
ORCID
Pulak Naskar http://orcid.org/0000-0002-1511-8218
Rituparna Roy http://orcid.org/0000-0002-8844-7901
Srijeeta Talukder http://orcid.org/0000-0002-3310-2455
Pinaki Chaudhury http://orcid.org/0000-0002-5192-7338
