A theoretical study of molecular, electronic, and vibrational properties of the first excited state of the phenoxyl radical, A 2B2, is presented. The calculated molecular geometries, vertical and adiabatic excitation energies, and harmonic vibrational frequencies are compared with analogous results obtained for the ground state. The calculated excitation energies correspond well to experimental...

Detection of ethyl and methyl centralites in gunshot residues is important in forensic science due to their limited contamination from environmental sources compared to other organic residues. However, the vibrational frequencies of centralites are little explored and their frequency assignments are incomplete. Herein, we investigated vibrational frequencies of centralites based on Density func...

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...

in this paper, the radial breathing mode (rbm) frequencies of multi-walled carbon nanotubes (mwcnts) are  obtained based on the multiple-elastic thin shell model. for this purpose, mwcnt is considered as a multiple concentric elastic thin cylindrical shells, which are coupled through van der waals (vdw) forces between two adjacent tubes. lennard-jones potential is used to calculate the vdw forc...

First-principles theoretical methods were used to investigate the vibrational properties of pentaerythritol tetranitrate (PETN) under hydrostatic compression up to 4 GPa. Bond lengths and bond angles for the PETN molecules and the pressurevolume relation for the crystal under high pressure were calculated and compared with previous calculations and with experimental results. Based on the calcul...

we optimized the geometries of the graphene and graphene with hydrogen using pw91vwn, pwcipl,mpwlyp, g96lyp, g96141.0-210.6-310, 6-31g*ievels of theory and compared our results with each other.we present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 a also wecalcul...

Theory is developed for the calculation of dipole transition line strengths and frequencies for rotational and ro-vibrational transitions from wavefunctions expressed in the generalized body-fixed co-ordinates proposed by Sutcliffe and Tennyson (1986, Molec. Phys., 58, 1053). Computations using this theory produce calculated frequencies for the fundamental ro-vibrational transitions of H2 D+ an...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...