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Configuration interaction and a new assignment for the second ionization potential of dinitrogen tetroxide

โœ Scribed by Richard D. Harcourt


Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
474 KB
Volume
61
Category
Article
ISSN
0009-2614

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โœฆ Synopsis


A simpldicd CI xz.efunctton for the Found state of N=04 ~~hicfz models the Ct t .._(6ag)'(6bl &'I -x-c,r ._<f+)o (6bt,)zi wwefunction of a-t ali-clcctron trerttment. is used to prmide a "Ag -'31, de~gmtmn for the second ic%lzariori potential observed at 12.4 eV_ k&nments from previous studies to either 13, or lb3= o lonizat~on haw been obr.tined from a sin&-configurstion description for the ground state.


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โœ Vudhichai Parasuk; Christopher J. Cramer ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 626 KB

MRCI and CASP'I2 calculations from a (4, 4) MCSCF active space predict both vinylnitrene and vinylphosphinidene to have 3~, ground states. For vinylnitrene, the lowest open-shell singlet (1K') and closed-shell singlet 0A') states lie 15 and 40 kcal/mol higher in energy, respectively. The correspondi