منابع مشابه
Electronic structure and electron-phonon coupling in TiH2
Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiH2. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-t2g states and leads to a structural instability towards tetragonal distortion at low temperatures. However, constraining the in-...
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هدف از انجام این تخقیق بررسی رابطه احتمالی بین سطح مهارت زبان خارجی (foreign language proficiency) و ساختار مهارت زبان خارجی بود. تعداد 314 زبان آموز مونث و مذکر که عمدتا دانشجویان رشته های زبان انگلیسی در سطوح کارشناسی و کارشناسی ارشد بودند در این تحقیق شرکت کردند. از لحاظ سطح مهارت زبان خارجی شرکت کنندگان بسیار با هم متفاوت بودند، (75 نفر سطح پیشرفته، 113 نفر سطح متوسط، 126 سطح مقدماتی). کلا ...
15 صفحه اول1 Molecular Electronic Structure
III. Homonuclear Diatomics: Second-Row Elements 14 A. The diatomic boron molecule 16 1. Σg state 16 2. Σg state 19 B. The diatomic oxygen and carbon molecules in their lowest states 20 1. O2 20 2. Reflection symmetry 21 3. Electron repulsion 23 4. MCSCF calculations for O2 24 5. The C2 molecule 25 C. Spectroscopic notation for diatomic molecules 28 D. States of other homonuclear diatomic molecu...
متن کاملinvestigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولAn Iridatropylium Cation: Investigation of Electronic Structure
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1995
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.469152