Ab initio SCF studies of the electronic structures of halogen nitrates. 2. FNOx (x = 1, 2, 3)

Vernon Morris; Gerald A. Walker; Phelesia Jones; Yu Cao; Subhash C. Bhatia; John H. Hall

doi:10.1021/j100357a011

Ab initio SCF studies of the electronic structures of halogen nitrates. 2. FNO_x (x = 1, 2, 3)

Vernon Morris, Gerald A. Walker, Phelesia Jones, Yu Cao, Subhash C. Bhatia, John H. Hall

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Abstract

Self-consistent field calculations have been performed on the compounds FNO_x (x = 1, 2, 3) using 4-31G, 6-31G*/MP2, and PDZ/MP2 basis sets. Dipole moments, Koopmans' ionization potentials, and predicted geometries are reported. The predicted relative stability for FNO₂ isomers is FNO₂ > c-FONO > t-FONO. FONO₂ is predicted to only slightly prefer a planar configuration in agreement with experiment. The FONO₂ isomer is more stable than FOONO by about 40 kcal/mol.

Original language	English (US)
Pages (from-to)	7071-7074
Number of pages	4
Journal	Journal of physical chemistry
Volume	93
Issue number	20
DOIs	https://doi.org/10.1021/j100357a011
State	Published - 1989
Externally published	Yes

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General Engineering
Physical and Theoretical Chemistry

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title = "Ab initio SCF studies of the electronic structures of halogen nitrates. 2. FNOx (x = 1, 2, 3)",

abstract = "Self-consistent field calculations have been performed on the compounds FNOx (x = 1, 2, 3) using 4-31G, 6-31G*/MP2, and PDZ/MP2 basis sets. Dipole moments, Koopmans' ionization potentials, and predicted geometries are reported. The predicted relative stability for FNO2 isomers is FNO2 > c-FONO > t-FONO. FONO2 is predicted to only slightly prefer a planar configuration in agreement with experiment. The FONO2 isomer is more stable than FOONO by about 40 kcal/mol.",

author = "Vernon Morris and Walker, {Gerald A.} and Phelesia Jones and Yu Cao and Bhatia, {Subhash C.} and Hall, {John H.}",

year = "1989",

doi = "10.1021/j100357a011",

language = "English (US)",

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journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

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T1 - Ab initio SCF studies of the electronic structures of halogen nitrates. 2. FNOx (x = 1, 2, 3)

AU - Morris, Vernon

AU - Walker, Gerald A.

AU - Jones, Phelesia

AU - Cao, Yu

AU - Bhatia, Subhash C.

AU - Hall, John H.

PY - 1989

Y1 - 1989

N2 - Self-consistent field calculations have been performed on the compounds FNOx (x = 1, 2, 3) using 4-31G, 6-31G*/MP2, and PDZ/MP2 basis sets. Dipole moments, Koopmans' ionization potentials, and predicted geometries are reported. The predicted relative stability for FNO2 isomers is FNO2 > c-FONO > t-FONO. FONO2 is predicted to only slightly prefer a planar configuration in agreement with experiment. The FONO2 isomer is more stable than FOONO by about 40 kcal/mol.

AB - Self-consistent field calculations have been performed on the compounds FNOx (x = 1, 2, 3) using 4-31G, 6-31G*/MP2, and PDZ/MP2 basis sets. Dipole moments, Koopmans' ionization potentials, and predicted geometries are reported. The predicted relative stability for FNO2 isomers is FNO2 > c-FONO > t-FONO. FONO2 is predicted to only slightly prefer a planar configuration in agreement with experiment. The FONO2 isomer is more stable than FOONO by about 40 kcal/mol.

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DO - 10.1021/j100357a011

M3 - Article

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JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 20

ER -

Ab initio SCF studies of the electronic structures of halogen nitrates. 2. FNO_x (x = 1, 2, 3)

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