+ Site Statistics
References:
54,258,434
Abstracts:
29,560,870
PMIDs:
28,072,757
+ Search Articles
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ PDF Full Text
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Translate
+ Recently Requested

Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields



Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields



Journal of Chemical Physics 139(8): 084313



The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(J) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(-1), and the vibrational configuration interaction computed result is 3330.9 cm(-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the interstellar medium and the laboratory.

(PDF emailed within 0-6 h: $19.90)

Accession: 055260915

Download citation: RISBibTeXText

PMID: 24007003

DOI: 10.1063/1.4819069


Related references

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields. Journal of Physical Chemistry. a 116(38): 9582-9590, 2012

Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields. Journal of Physical Chemistry. B 118(24): 6498-6510, 2014

The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields. Journal of Physical Chemistry. a 117(39): 9324-9330, 2012

Vibrational frequencies and spectroscopic constants for 1 3A' HNC and 1 3A' HOC+ from high-accuracy quartic force fields. Journal of Physical Chemistry. a 117(44): 11339-11345, 2013

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+. Journal of Chemical Physics 136(23): 234309, 2012

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion. Journal of Chemical Physics 135(21): 214303, 2011

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants. Journal of Chemical Physics 135(13): 134301, 2011

Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+). Journal of Physical Chemistry. a 115(19): 5005-5016, 2011

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2. Journal of Chemical Physics 133(24): 244108, 2011

Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues. Journal of Chemical Physics 143(8): 084308, 2015

High-Accuracy Quartic Force Field Calculations for the Spectroscopic Constants and Vibrational Frequencies of 1 ^1A l-C3H- A Possible Link to Lines Observed in the Horsehead Nebula PDR. 2013

An ab initio study of nitrous acid: geometrics, force constants, fundamental frequencies, and potential surface for cis-trans isomerization. Journal of Physical Chemistry 95(1): 118-122, 1991

Trihydrogen cation with neon and argon: structural, energetic, and spectroscopic data from quartic force fields. Journal of Physical Chemistry. a 119(20): 4915-4922, 2015

Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues. Journal of Physical Chemistry. a 118(34): 7034-7043, 2014

Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory. Journal of Physical Chemistry. a 116(17): 4417-4425, 2012