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Theoretical Study of Some Spectral Properties of Laser Dye Using Density Function Theory
Ayyash Adil N. 한국물리학회 2023 새물리 Vol.73 No.3
The various properties of the ground and excited electronic states of 4-{[(1,3, 4 - thiadiazol-2-yl- 5-amine) sulfanyl]methyl}- benzo[h] chromen -2(H)-one (THASMEBCH) were theoretically simulated utilizing density functional theory (DFT) and B3LYP in a 6-31 G (d,p) basis set. Bond lengths and angles were determined using DFT methods. Electronic properties, such as electronic energy, ionization potential, absolute softness, electrophilic index, electron affinity, absolute chemical hardness, and molecular electrostatic potential were studied. UV-visible, Raman, and IR spectra were evaluated by theoretical quantum computations. 1H and 13C Nuclear magnetic resonance (NMR) were reduced by GIAO method. On the basis of CIS, ZINDO, and TD-DFT theories, the Mullikan atomic charge was described for optimization.