The assignment of the principal transitions and total densities of state (TDOS) for orbital analysis were performed using the GaussSum 2.2 program.
#GAUSSSUM ANALYSIS PLUS#
In addition, the molecular geometry was optimized and the frequencies and excitation energies were calculated using standard Slater-type orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all of the atoms. Excitation energies were assessed using time-dependent perturbation density functional theory (TD-DFT). All of the theoretical calculations and determinations of the properties of these compounds were performed as part of the Amsterdam Density Functional (ADF) program. 54 The GaussSum, 56 Avogadro, GNU Parallel, and vmd program packages were used in combination with POV-Ray 57 for data processing. 55 In TD-DFT calculations the solvation effects were modelled by the polarizable continuum model.
The chemical formulas and compositions of these compounds were determined by elemental analysis and spectroscopic methods, such as phosphorus-31 nuclear magnetic resonance (NMR) spectroscopy (31P-NMR), Fourier transform infrared (FTIR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy and mass spectrophotometry. Polarized douple- basis sets 6-31G(D), geometry optimization were employed together with the pbe1pbe functional.
#GAUSSSUM ANALYSIS SOFTWARE#
Chemistry Course Chemistry Ebooks Chemistry Software Kirk-Othmer Encyclopedia of Chemical Technology 5th Edition. Scielo.Two new phosphorus complexes, potassium trichlorothiocyanophosphate (III) (PTCTCP K) and potassium trichlorocyanophosphate (III) (PTCCP K) were synthesized from the reaction of KSCN and KCN, respectively, with PC^. Download Maud 2.92 XRD Diffraction Analysis Download Mnova StereoFitter 1.1.1 Newest Items Cheapest Best Selling.
0 kommentar(er)
