Theoretical investigation of the structures and electron affinities of NCO and NCS isomers, CH/sub 2/NCH/sub 2/, and CH/sub 2/N
Journal Article
·
· J. Phys. Chem.; (United States)
The optimized geometries and vibrational frequencies of neutral and anionic NCO and NCS isomers, CH/sub 2/NCH/sub 2/, and CH/sub 2/N are reported at the SCF level employing the 6-31G* basis set. NCO, CNO, and CON are found as minima for the neutral NCO isomers. For the anions, only NCO/sup -/) and CNO/sup -/ are stable structures. In case of the NCS isomers, only NCS and CNS are minima for neutral and anionic species. The adiabatic electron affinities and vertical detachment energies are determined at the MP2/6-31+G*//6-31G* + ZPE level. The results are in excellent agreement with recent experimentally derived data reported for NCO, NCS, CH/sub 2/NCH/sub 2/, and CH/sub 2/N.
- Research Organization:
- Technische Universitaet Berlin, West Germany
- OSTI ID:
- 6541731
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:1; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AFFINITY
ALKYL RADICALS
ALLYL RADICALS
ANTITHYROID DRUGS
BOND ANGLE
BOND LENGTHS
CARBONIC ACID DERIVATIVES
CYANATES
DATA
DIMENSIONS
DRUGS
ENERGY LEVELS
EXCITED STATES
HARTREE-FOCK METHOD
HORMONE ANTAGONISTS
IMINES
INFORMATION
ISOMERS
LENGTH
MOLECULAR STRUCTURE
NITROGEN COMPOUNDS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
RADICALS
THEORETICAL DATA
THIOCYANATES
VIBRATIONAL STATES
400201* -- Chemical & Physicochemical Properties
AFFINITY
ALKYL RADICALS
ALLYL RADICALS
ANTITHYROID DRUGS
BOND ANGLE
BOND LENGTHS
CARBONIC ACID DERIVATIVES
CYANATES
DATA
DIMENSIONS
DRUGS
ENERGY LEVELS
EXCITED STATES
HARTREE-FOCK METHOD
HORMONE ANTAGONISTS
IMINES
INFORMATION
ISOMERS
LENGTH
MOLECULAR STRUCTURE
NITROGEN COMPOUNDS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
RADICALS
THEORETICAL DATA
THIOCYANATES
VIBRATIONAL STATES