The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions

The Journal of Chemical Physics
Uğur BozkayaHenry F Schaefer

Abstract

The lowest-lying electronic singlet and triplet potential energy surfaces (PES) for the HNO-NOH system have been investigated employing high level ab initio quantum chemical methods. The reaction energies and barriers have been predicted for two isomerization and four dissociation reactions. Total energies are extrapolated to the complete basis set limit applying focal point analyses. Anharmonic zero-point vibrational energies, diagonal Born-Oppenheimer corrections, relativistic effects, and core correlation corrections are also taken into account. On the singlet PES, the (1)HNO → (1)NOH endothermicity including all corrections is predicted to be 42.23 ± 0.2 kcal mol(-1). For the barrierless decomposition of (1)HNO to H + NO, the dissociation energy is estimated to be 47.48 ± 0.2 kcal mol(-1). For (1)NOH → H + NO, the reaction endothermicity and barrier are 5.25 ± 0.2 and 7.88 ± 0.2 kcal mol(-1). On the triplet PES the reaction energy and barrier including all corrections are predicted to be 7.73 ± 0.2 and 39.31 ± 0.2 kcal mol(-1) for the isomerization reaction (3)HNO → (3)NOH. For the triplet dissociation reaction (to H + NO) the corresponding results are 29.03 ± 0.2 and 32.41 ± 0.2 kcal mol(-1). Analogous results are 21.30 ± ...Continue Reading

References

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Feb 16, 2010·The Journal of Chemical Physics·Uğur BozkayaHenry F Schaefer

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Citations

Jun 2, 2012·The Journal of Organic Chemistry·Uğur Bozkaya, İlker Özkan
Sep 21, 2012·Physical Chemistry Chemical Physics : PCCP·Uğur Bozkaya, Ilker Özkan
May 17, 2013·The Journal of Chemical Physics·Uğur Bozkaya, C David Sherrill
Nov 29, 2014·The Journal of Chemical Physics·Uğur Bozkaya, C David Sherrill
Sep 1, 2015·The Journal of Physical Chemistry. a·Mahmut Ruzi, David T Anderson
Oct 10, 2015·The Journal of Chemical Physics·Tarek TrabelsiMajdi Hochlaf
May 10, 2016·The Journal of Chemical Physics·Uğur Bozkaya, C David Sherrill
Jul 27, 2017·Physical Chemistry Chemical Physics : PCCP·Majdi Hochlaf
May 22, 2020·Inorganic Chemistry·Lucía ÁlvarezMarcelo A Martí

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Methods Mentioned

BETA
infrared spectroscopy

Software Mentioned

MATLAB
ANHARM
INTDER
CTST
MULTIWELL
CFOUR

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