Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/20373
Title: Behavior of water dimer under the influence of external electric fields
Authors: Mondal, Arobendo
Seenivasan, H
Saurav, Sameer
Tiwari, Ashwani K
Keywords: Water dimer;Electric field;Coupled cluster methods;Dipole moments;HOMO-LUMO energy gap
Issue Date: Aug-2013
Publisher: NISCAIR-CSIR, India
Abstract: A detailed quantum chemical study has been carried out at the CCSD(T) level of theory to understand the behavior of water dimer under the influence of external electric fields. The energy values obtained at this level of theory follow the same trend as observed with the DFT and MP2 levels of theory. Our calculations show that water dimer gets stabilized with increase in the strength of electric field. A slight increase in the hydrogen bond distance and relatively larger decrease in the hydrogen bond angle is found with the increase in the strength of electric field. The dipole moment and HOMO-LUMO energy gap increase with the increase in the strength of electric field.
Page(s): 1056-1060
URI: http://hdl.handle.net/123456789/20373
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.52A(08-09) [August-September 2013]

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