Structure, energies, and vibrational frequencies of intermediates and transition states in the reaction of NH/sub 2/ and NO
Journal Article
·
· J. Phys. Chem.; (United States)
The optimized geometries for reactants, intermediates, transition states, and possible products for the reaction of NH/sub 2/ and NO, obtained at the HF/6-31G* level of theory, are given. HF, MP2, and MP4SDQ energies are given. Harmonic vibrational frequencies are reported for all species. The study confirms that the pathway leading to the production of N/sub 2/ and H/sub 2/O via intramolecular rearrangement of N/sub 2/H/sub 2/O species can occur with a small or no activation barrier. The channel to N/sub 2/H + OH will be at most a secondary pathway.
- Research Organization:
- Univ. of Canterbury, Christchurch (New Zealand)
- OSTI ID:
- 5353865
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:27; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Study of methanetriol decomposition mechanisms
Theoretical determination of molecular structure and conformation. 17. On the existence of FH/sub 2//sup -/, OH/sub 3//sup -/, NH/sub 4//sup -/, and CH/sub 5//sup -/ in the gas phase
Role of charge transfer for the vibrational-mode-specific chemical reaction of NH[sub 3][sup +]([nu]) and NH[sub 3]
Journal Article
·
Tue Oct 15 00:00:00 EDT 1996
· International Journal of Quantum Chemistry
·
OSTI ID:508594
Theoretical determination of molecular structure and conformation. 17. On the existence of FH/sub 2//sup -/, OH/sub 3//sup -/, NH/sub 4//sup -/, and CH/sub 5//sup -/ in the gas phase
Journal Article
·
Wed Jan 01 23:00:00 EST 1986
· J. Phys. Chem.; (United States)
·
OSTI ID:5827947
Role of charge transfer for the vibrational-mode-specific chemical reaction of NH[sub 3][sup +]([nu]) and NH[sub 3]
Journal Article
·
Wed Nov 27 23:00:00 EST 1991
· Journal of Physical Chemistry; (United States)
·
OSTI ID:6770563
Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACTIVATION ENERGY
BINDING ENERGY
CHALCOGENIDES
DATA
ENERGY
ENERGY LEVELS
EXCITED STATES
HARMONICS
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MOLECULAR STRUCTURE
NITRIC OXIDE
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NITROGEN OXIDES
NUMERICAL DATA
OSCILLATIONS
OXIDES
OXYGEN COMPOUNDS
STRUCTURAL CHEMICAL ANALYSIS
THEORETICAL DATA
VIBRATIONAL STATES
400201* -- Chemical & Physicochemical Properties
ACTIVATION ENERGY
BINDING ENERGY
CHALCOGENIDES
DATA
ENERGY
ENERGY LEVELS
EXCITED STATES
HARMONICS
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MOLECULAR STRUCTURE
NITRIC OXIDE
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NITROGEN OXIDES
NUMERICAL DATA
OSCILLATIONS
OXIDES
OXYGEN COMPOUNDS
STRUCTURAL CHEMICAL ANALYSIS
THEORETICAL DATA
VIBRATIONAL STATES