Gamess输出文件例子(NH3)1 *** * GAMESS VERSION = 6 MAY 1998 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *...
The area under the CP is discussed in terms of the x‐ray incoherent scattering factor and experimental results for the valence, inner shell, and total CP's are compared to several theoretical profiles. 展开 关键词: atomic and molecular physics ammonia electron-molecule collisions compton effect ...
Further, we conducted in situ XAFS measurements on Cu-SSZ-13 samples to uncover the valence state and coordination of copper species under different conditions. Wavelet transform (WT) analysis of extended X-ray absorption fine structure (EXAFS) spectra is a powerful technique to resolve overlapping ...
Electrons ejected from the 2a1, 1e and 1a1 orbitals of NH3 have been detected in coincidence with forward scattered projectile electrons of 3.5 keV over a range of energy losses from 13–50 eV. The coincidence intensities for each of the three orbitals were transformed into relative values of...
Spin-polarised density functional theory calculations are performed with the Vienna Ab-Initio Simulation Package (VASP) [26,27,28,29].Footnote1The Kohn–Sham orbitals are expanded with plane waves using an energy cut-off of 480 eV and the interaction between the valence electrons and the cores ...
ELSEVIER Inorganica Chimica Acta 277 (1998) 69-75 Hydrothermal synthesis and characterization of mixed-valence hexatungstates: crystal structures of [ (C2H5) 4N] 3 [WVW~IO]9] 0.5H20 and [H3N(CH2)2NH3]2 [wVwWO 9] [H2N(CH2)2NH2]CI-8H20 M. Ishaque Khan '*, Sabri Cevik , Robert J....
The total amount of the produced NH3 was measured by colorimetric methods. Assuming three electrons were required to produce one NH3 molecule, the faradic efficiency could be calculated as follows:(Equation 3)Faradaicefficiency=n×F×CNH3×V17×Q. The rate of ammonia formation (vNH3) was ...
The organic–inorganic hybrid perovskite compounds have been extensively studied since the dawn of a new era in the field of photovoltaic applications. Up to now, perovskites have proven to be the most promising in terms of power conversion efficiency; h
In standard procedure, the interaction of valence electrons with ionic core is described using the projector augmented wave (PAW) method21, and the wave function of the valence electron is unfolded by plane wave basis using a cutoff energy of 400 eV14. Scientific Reports | 6:37425 | DOI:...
Both our calculations and earlier studies11,14,15 based on DFT suggested that the effective mass of holes is larger than that of electrons. However, a recent study by using the quasiparticle self-consistent GW approximation (QSGW) shows that DFT poorly describes valence band dispersions of these...