Global potential energy surfaces for the lowest 1A′, 3A″, and 1A″ states of HNO

Renee Guadagnini, George C Schatz, Stephen P. Walch

Research output: Contribution to journalArticle

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Abstract

We present global ab initio potential energy surfaces for the three lowest energy 1A′, 3A″, and 1A″ surfaces of HNO. These surfaces are the lowest three states of the HNO and HON molecules, and they correlate to the ground electronic states of H+NO and O+NH. In addition, the 3A″ surface correlates to the ground state of N+OH. The surfaces are based on approximately 800 ab initio calculations that were done using an internally contracted multireference configuration interaction calculation with a large basis set. The ab initio points were fit to a combination of Morse and spline functions in each of the three possible Jacobi coordinates, and the resulting splines were smoothly switched together, and combined with other functions to yield globally defined potentials. Properties of the HNO and HON minima and dissociation energies on these potentials are in good agreement with previous high quality calculations. The N+OH and O+NH reactions are found to have no barriers to formation of HON or HNO, respectively. Isomerization of HON to HNO involves barriers that are higher than the HON dissociation barrier on the singlet surfaces but not on the triplet surface.

Original languageEnglish
Pages (from-to)774-783
Number of pages10
JournalJournal of Chemical Physics
Volume102
Issue number2
Publication statusPublished - 1995

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Potential energy surfaces
potential energy
Splines
dissociation
spline functions
Electronic states
Isomerization
Ground state
splines
isomerization
configuration interaction
Molecules
ground state
energy
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Global potential energy surfaces for the lowest 1A′, 3A″, and 1A″ states of HNO. / Guadagnini, Renee; Schatz, George C; Walch, Stephen P.

In: Journal of Chemical Physics, Vol. 102, No. 2, 1995, p. 774-783.

Research output: Contribution to journalArticle

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N2 - We present global ab initio potential energy surfaces for the three lowest energy 1A′, 3A″, and 1A″ surfaces of HNO. These surfaces are the lowest three states of the HNO and HON molecules, and they correlate to the ground electronic states of H+NO and O+NH. In addition, the 3A″ surface correlates to the ground state of N+OH. The surfaces are based on approximately 800 ab initio calculations that were done using an internally contracted multireference configuration interaction calculation with a large basis set. The ab initio points were fit to a combination of Morse and spline functions in each of the three possible Jacobi coordinates, and the resulting splines were smoothly switched together, and combined with other functions to yield globally defined potentials. Properties of the HNO and HON minima and dissociation energies on these potentials are in good agreement with previous high quality calculations. The N+OH and O+NH reactions are found to have no barriers to formation of HON or HNO, respectively. Isomerization of HON to HNO involves barriers that are higher than the HON dissociation barrier on the singlet surfaces but not on the triplet surface.

AB - We present global ab initio potential energy surfaces for the three lowest energy 1A′, 3A″, and 1A″ surfaces of HNO. These surfaces are the lowest three states of the HNO and HON molecules, and they correlate to the ground electronic states of H+NO and O+NH. In addition, the 3A″ surface correlates to the ground state of N+OH. The surfaces are based on approximately 800 ab initio calculations that were done using an internally contracted multireference configuration interaction calculation with a large basis set. The ab initio points were fit to a combination of Morse and spline functions in each of the three possible Jacobi coordinates, and the resulting splines were smoothly switched together, and combined with other functions to yield globally defined potentials. Properties of the HNO and HON minima and dissociation energies on these potentials are in good agreement with previous high quality calculations. The N+OH and O+NH reactions are found to have no barriers to formation of HON or HNO, respectively. Isomerization of HON to HNO involves barriers that are higher than the HON dissociation barrier on the singlet surfaces but not on the triplet surface.

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