The total population Pi(t) in state i is defined as , and satisfies at all times. In a similar way, the population in the vibrational ground state of the electronic state i is calculated as , where is the ground state wave function of the potential energy curve i. An example of the ...
L. S-matrix analysis of non-resonant multiphoton ionisation of inner-valence electrons of the nitrogen molecule. Chem. Phys. Lett. 343, 345–350 (2001). 16. Lofthus, A. & Krupenie, P. H. The spectrum of molecular nitrogen. J. Phys. Chem. Ref. Data 6, 113–307 (1977). 17. ...
Electron-impact ionization of the 3σg and 1πu molecular orbitals of N2 to produce the X 2Σg+ and A 2Πu states of N2 + has been investigated in an asymmetric (e,2e) experiment at the 100-eV maximum of the total ionization cross sectio... Doering,Yang - 《Physical Review A Ato...
We can also find that the pressure makes that the total DOS decrease at the Fermi level for Ti2N. The bonding behavior of N-Ti compounds is a combination of covalent and ionic nature. As N content increases, valence band broadens, valence electron concentration increases, and covalent ...
It explains the paradoxical situation that only 16 valence electrons of the 18-electron species M(N2)8 (M=Ca, Sr, Ba) are used to fill the valence shell of the metals. The HOMO (highest occupied molecular orbital) is degenerate; the occupation by two electrons with the same spin gives ...
The total amount of green crystals of 1 was 6.17 g (7.51 mmol, 83%). This product was characterized by comparison with 1H NMR data in the literature24. 1H NMR (C6D6): δ 8.56 (w1/2 = 14 Hz, Cp*). Synthesis of Cp*3Mo3S4TiCl2 (2) A THF (20 mL) solution ...
Hydrogen of microwave power, total pressure of 70 Torr the microwave power and total parnedssHur2eflwoewreorfa2is5e0d mtol.m20in00− 1Wwearnedu8s0e dT.oIrnr the second set of experiments respectively, keeping the other parameters as in the first step. The sample hydrogenated in ...
Kohn-Sham wave functions of the valence electrons were expanded in a plane-wave basis with an energy cut-off of 450 eV. The augmentation charge cut-off was set to 627.1 eV. The Brillouin zone sampling was conducted using a Monkhorst Pack grid of 7 × 7 × 7 k-points. ...
Theoretical calculations have suggested that metal sites with low chemical valence are potential to enhance the electron-donating ability to the π* antibonding orbitals of N2molecule6, which weakens the N≡N bond and drives the eventual cleavage of N2. Some noble metal-based catalysts such as Ru...
The total energy improved by 0.0001 eV when k-points are increased to 2 × 2 × 2. As the box size is quite high therefore we have used gamma point for our calculations. Plane wave with a kinetic energy cut off of 470 eV is used to expand the electronic wave ...