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Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated formsThe equilibrium structures, harmonic vibrational frequencies, IR intensities, and relative energetics of HNO3 and its protonated form H2NO3+ were investigated using double-zeta plus polarization and triple-zeta plus polarization basis sets in conjunction with high-level ab initio methods. The latter include second-order Moller-Plesset perturbation theory, the single and double excitation coupled cluster (CCSD) methods, a perturbational estimate of the effects of connected triple excitations (CCSD(T)), and the self-consistent field. To determine accurate energy differences CCSD(T) energies were computed using large atomic natural orbital basis sets. Four different isomers of H2NO3+ were considered. The lowest energy form of protonated nitric acid was found to correspond to a complex between H2O and NO2+, which is consistent with earlier theoretical and experimental studies.
Document ID
19930054463
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Rice, Julia E.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 16, 2013
Publication Date
January 1, 1992
Publication Information
Publication: Journal of Physical Chemistry
Volume: 96
Issue: 2
ISSN: 0022-3654
Subject Category
Inorganic And Physical Chemistry
Accession Number
93A38460
Distribution Limits
Public
Copyright
Other

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