Electron Detachment and Subsequent Structural Changes of Water Clusters

Susanta Das; Turbasu Sengupta; Achintya Kumar Dutta; Sourav Pal

doi:10.1021/acs.jpca.5b09389

Electron Detachment and Subsequent Structural Changes of Water Clusters

Susanta Das
, Turbasu Sengupta
, Achintya Kumar Dutta
, Sourav Pal

CSIR - National Chemical Laboratory
Indian Institute of Technology Bombay

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

A cost-effective equation of motion coupled cluster method, EOMIP-CCSD(2), is used to investigate vertical and adiabatic ionization potential as well as ionization-induced structural changes of water clusters and compared with CCSD(T), CASPT2, and MP2 methods. The moderate N⁵ scaling and low storage requirement yields EOMIP-CCSD(2) calculation feasible even for reasonably large molecules and clusters with accuracy comparable to CCSD(T) method at much cheaper computational cost. Our calculations shed light on the authenticity of EOMIP-CCSD(2) results and establish a reliable method to study of ionization energy of molecular clusters. We have further investigated the performance of several classes of DFT functionals for ionization energies of water clusters to benchmark the results and to get a reliable functionals for the same. (Chemical Equation Presented).

Original language	English
Pages (from-to)	1065-1073
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	120
Issue number	7
DOIs	https://doi.org/10.1021/acs.jpca.5b09389
State	Published - 25 Feb 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

Funding

ACKNOWLEDGMENTS S.D. and A.K.D. acknowledge CSIR (Council of Scientific and Industrial Research) for funding of the Research Fellowship. T.S. acknowledges UGC (University Grant Commission) for Research Fellowship. We acknowledge Center of Excellence in Scientific Computing at CSIR-NCL, CSIR-C-MMACS, and the CSIR 12th Five year plan for MSM project (csc 0129) grant. S.P. acknowledges a grant from the SSB project of CSIR and the J. C. Bose Fellowship grant of DST towards partial fulfillment of this work.

Funders
CSIR-C-MMACS
CSIR-NCL
Department of Science and Technology, Ministry of Science and Technology, India
Council of Scientific and Industrial Research, India
University Grants Commission

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10.1021/acs.jpca.5b09389

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Electron Detachment and Subsequent Structural Changes of Water Clusters

Abstract

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