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Electronic structure and properties of the isoelectronic radicals CH2CCCH and CH2CCN

โœ Scribed by A. Hinchliffe

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
267 KB
Volume
39
Category
Article
ISSN
0022-2860

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Rate constants for the gas-phase reactio
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Rate constants for the reactions of OH radicals and Cl atoms with CH,CH,NO>, CH,CH,CH,NO,, CH3CH2CH2CHzN02, and CH,CH2CH2CH,CH2N02 have been determined at 295+3 K and a total pressure of approximately 1 atm. The OH rate data were obtained using both the absolute rate technique of pulse radiolysis co

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At the MP2/6-3 I G( d,p) level of theory using complex orbitals, the lowest-lying (bound) singlet state of H,O'+ is the linear 'As state 2 with an O-H bond distance of 1.199 A. 1 is estimated to be x 46 kcal/mol higher in energy than the lowest-lying %; state 2 of HzO'+. 1 and 2 are compared to the