Orbitals. Ionization Energies

The photoelectron spectrum of 2,1,3-benzoselenadiazole (1), 2,1,3-benzothiadiazole and their tetrafluoro derivatives were measured. Replacement of sulfur by selenium did not appreciably alter the 7t molecular-orbital ionization energies <91KGS563). 

Under electron impact ionization, when the energy transfer greatly exceeds the orbital ionization energy, the process resembles a Rutherford-type collision between two nearly free electrons. On this Mott [17] imposed the condition of indistinguishability of the outgoing electrons and obtained in the nonrelativistic limit... 

Fig. 12. Correlation between C-O stretching frequency and B, ionic state energy ( d orbital ionization energy ) l or LMn(CO)s compounds. (From Ref. 174.)...

Cyanogen Azide. Cyanogen azide (NCN3) has recently been studied experimentally, despite its instability, and a calculation with a (73)- [2,l] GTO basis has been reported.137 The first two IP correlate with the theoretical orbital energies, using Koopmans theorem, but the lone pair orbital ionization energies are in error by 3 eV. 

We need the matrix elements Hu = H22 and //12 = //2i, where the integrals Hq = <4>l H 4>j> are not actually calculated from first principles but rather are estimated with the aid of overlap integrals and orbital ionization energies ... 

The ionization energies usually used to parameterize the EHM are not ordinary atomic ionization energies, but rather valence-state atomic orbital ionization energies (VSAO ionization energies). What does the term valence state mean here Should the VSAO ionization energies of the orbitals of an atom depend somewhat on the hybridization of the atom In what way ... 

Two useful quantities that can be obtained from the results of an SCF calculation are the orbital ionization energies and Mulliken populations. 2.60 The first is possible because of Koopmans theorem, which states that an -elec-... 

Energies in units of the metal d-valence orbital ionization energy. Reference... 

Spin-pairing energy and the double zig-zag curve 143 I = orbital ionization energy I = ionization energy of solid relative to... 

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