Configuration interaction and a new assignment for the second ionization potential of dinitrogen tetroxide
โ 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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โฆ 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.
๐ SIMILAR VOLUMES
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