NDLI: Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

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Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

Content Provider	Semantic Scholar
Author	Karthikeyan, S. Singh, J. N. Park, Mina Kumar, Rajesh Kim, Kwang S.
Copyright Year	2008
Abstract	Important structural isomers of NH(4) (+)(H(2)O)(n=4,6) have been studied by using density functional theory, Moller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH(4) (+)(H(2)O)(n=4,6) because otherwise wrong structures could be assigned for the most probable structures. For NH(4) (+)(H(2)O)(6), the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH(4) (+)(H(2)O)(4) and two lowest energy isomers of NH(4) (+)(H(2)O)(6) explains each experimental IR spectrum.
Starting Page	244304
Ending Page	244304
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1063/1.2943671
Alternate Webpage(s)	http://oasis.postech.ac.kr/bitstream/2014.oak/10816/1/OAIR001559.pdf
PubMed reference number	18601329
Alternate Webpage(s)	https://doi.org/10.1063/1.2943671
Journal	Medline
Volume Number	128
Issue Number	24
Journal	The Journal of chemical physics
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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