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Role of the ${HN03}\leftrightarrow{NOH}$ lsomerization in reactions (i) $NH(^3\sum^-)+O(^3P)$ and (ii) $N(^4S)+OH(^2II):$ Ab inifio calculations and quantum statistical Rice-Ramsperger-Kassel analysis of the potential energy surfaces

Sengupta, Debasis and Chandra, AK (1994) Role of the ${HN03}\leftrightarrow{NOH}$ lsomerization in reactions (i) $NH(^3\sum^-)+O(^3P)$ and (ii) $N(^4S)+OH(^2II):$ Ab inifio calculations and quantum statistical Rice-Ramsperger-Kassel analysis of the potential energy surfaces. In: Journal of Chemical Physics, 101 (5). pp. 3906-3915.

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Abstract

The minimum energy potential energy surfaces for combination of $NH(^3\sum^-)+O(^3P)$ to form $HNO(^1A',^3A")$ and $N(^4S)+OH(^2II)$ to form $NOH(^3A"),$ and the isomerization of $HNO(^1A',^3A")$ to $NOH(^1A',^3A"),$ decomposition of $NOH(^1A',^3 A")$ to $N(^4S) +OH(^2II)$ as well as to $H(^2S) +NO(^2II)$ and $HNO(^3A")$ to $H(^2s)+N0(^2H)$ have been obtained by the ab initio methods with geometry optimization at the 6-311G**/MP2=full level with corrections for electron correlation at the MP4SDTQ=full level. At all stationary points on the potential energy surfaces (PES), correction for the zero point vibrational energies are made. The addition reactions to form energized adducts have then been analyzed using a bimolecular version of the quantum statistical Rice-Ramsperger-Kassel (QRRK) theory at different temperatures and pressures. Our analysis predicts that at all temperatures isomerization of $HNO(^3A")$ to $NOH(^3A")$ and its reverse isomerization are important. Formation of $NO(^2II)$ in the interstellar clouds can take place from decomposition of $NOH(^3A")$ as well as $HNO(^3A")$.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 12 Jul 2006
Last Modified: 19 Sep 2010 04:30
URI: http://eprints.iisc.ernet.in/id/eprint/7970

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