Ab initio study of the NH<inf>3</inf> + OH reaction

Xavier Giménez; Miquel Moreno; José M. Lluch

doi:10.1016/0301-0104(92)80041-S

Ab initio study of the NH<inf>3</inf> + OH reaction

Xavier Giménez, Miquel Moreno, José M. Lluch

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Abstract

In the present paper the elementary bimolecular reaction between NH3 + OH has been studied by means of high level ab initio calculations. It has been found that the NHO breaking and forming bonds are appreciably away from the linear configuration at the transition state. Reliable theoretical values of the enthalpy barriers for the forward and backward reactions 5.12 and 15.81 kcal/mol, respectively) have been obtained. © 1992.

Original language	English
Pages (from-to)	41-46
Journal	Chemical Physics
Volume	165
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(92)80041-S
Publication status	Published - 1 Sept 1992

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title = "Ab initio study of the NH3 + OH reaction",

abstract = "In the present paper the elementary bimolecular reaction between NH3 + OH has been studied by means of high level ab initio calculations. It has been found that the NHO breaking and forming bonds are appreciably away from the linear configuration at the transition state. Reliable theoretical values of the enthalpy barriers for the forward and backward reactions 5.12 and 15.81 kcal/mol, respectively) have been obtained. {\textcopyright} 1992.",

author = "Xavier Gim{\'e}nez and Miquel Moreno and Lluch, {Jos{\'e} M.}",

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AU - Giménez, Xavier

AU - Moreno, Miquel

AU - Lluch, José M.

PY - 1992/9/1

Y1 - 1992/9/1

N2 - In the present paper the elementary bimolecular reaction between NH3 + OH has been studied by means of high level ab initio calculations. It has been found that the NHO breaking and forming bonds are appreciably away from the linear configuration at the transition state. Reliable theoretical values of the enthalpy barriers for the forward and backward reactions 5.12 and 15.81 kcal/mol, respectively) have been obtained. © 1992.

AB - In the present paper the elementary bimolecular reaction between NH3 + OH has been studied by means of high level ab initio calculations. It has been found that the NHO breaking and forming bonds are appreciably away from the linear configuration at the transition state. Reliable theoretical values of the enthalpy barriers for the forward and backward reactions 5.12 and 15.81 kcal/mol, respectively) have been obtained. © 1992.

U2 - 10.1016/0301-0104(92)80041-S

DO - 10.1016/0301-0104(92)80041-S

M3 - Article

SN - 0301-0104

VL - 165

SP - 41

EP - 46

JO - Chemical Physics

JF - Chemical Physics

IS - 1

ER -

Ab initio study of the NH<inf>3</inf> + OH reaction

Abstract

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