Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal
نویسندگان
چکیده
منابع مشابه
AB INITIO QUANTUM CHEMICAL STUDIES IN CTAB
Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...
متن کاملAb Initio Studies of Rotation and Solvent Effects for two important membrane molecules: DPPC and DMPC
DPPC (dipalmitoylphosphatidylcholine) and DMPC (dimyristoylphosphatidylcholine) are taken asphospholipids with an equal polar heads and with the difference in the length of hydrocarbonchains. Results obtain from the structural optimization of the isolated DPPC and DMPC in the gasphase, at the Hartree-Fock level of theory by means of STO-3g,3-21G, 6-31G and 6-31G* basissets. the most important d...
متن کاملAn Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene
Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G*for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is theunsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. The process via a chair transition sta...
متن کاملResponse of semi-empirical and AB initio methods to angle strain and conjugation effects in (Z,Z,Z)-Cycloocta-1,3,5-triene
The results of MNDO, AM1 and PM3 semi-empirical calculations and HF/6-31G*, MP/6-31G*, MP2/6-311+G**, and B3LYP/6-311G** and QCISD/6-31G* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (Z,Z,Z)-cycloocta-1,3,5-triene indicate that all methods, except PM3, predict wrong ordering of the conformations.
متن کاملAb initio, crystal field and experimental spectroscopic studies of pure and Ni2+-doped KZnF3 crystals
Pure and Ni2þ doped KZnF3 single crystals were studied using the combination of the DFT-based ab initio methods, crystal field theory and experimental spectroscopic techniques. The electronic, optical and elastic properties have been calculated and compared with available experimental data and good agreement was achieved. Elastic anisotropy of pure KZnF3 was modeled; calculations of the sound v...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Solid State Sciences
سال: 2014
ISSN: 1293-2558
DOI: 10.1016/j.solidstatesciences.2013.11.004