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Heat of formation determination of the ground and excited state of cyanomethylene (HCCN) radicalAb initio electronic structure theory has been used to characterize the structure of the ground triplet and lowest singlet excited states of cyanomethylene. The geometries, vibrational frequencies, and heats of formation have been determined using second-order Moller-Plesset perturbation, single and double excitation configuration interaction, and quadratic configuration interaction theory. The heat of formation is predicted with isodesmic reaction and Gaussian-2 theory (G2) for the ground triplet and first excited singlet states of cyanomethylene. For the ground state Delta-H(sub 0)(sup f,0) is 114.8+/-2 kcal/mol while for the excited single state it is 126.5+/-2 kcal/mol.
Document ID
19950060726
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Francisco, Joseph S.
(Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109 Pasadena, CA 91109, United States)
Date Acquired
August 17, 2013
Publication Date
December 2, 1994
Publication Information
Publication: Chemical Physics Letters
Volume: 230
Issue: 4-5
ISSN: 0009-2614
Subject Category
Atomic And Molecular Physics
Accession Number
95A92325
Distribution Limits
Public
Copyright
Other

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