Ab initio investigation of uranium monochalcogenides

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

An Ab initio Investigation of Pyrene Electronic Structure

Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...

متن کامل

An ab Initio Investigation of Halocarbenes

Gaussian-2 and QCI theory with basis sets up to 6-311+G(3df,2p) have been employed to obtain information about the carbenes (methylenes) CH2, CHBr, CHCl, CHF, CHI, CBr2, CBrCl, CBrF, CBrI, CCl2, CClF, CClI, CF2, and CI2. Geometries and vibrational frequencies for the singlet and triplet states, and the singlet-triplet splittings, have been characterized and are discussed in the context of the e...

متن کامل

Germacrene D Cyclization: An Ab Initio Investigation

Essential oils that contain large concentrations of germacrene D are typically accompanied by cadinane sesquiterpenoids. The acid-catalyzed cyclization of germacrene D to give cadinane and selinane sesquiterpenes has been computationally investigated using both density functional (B3LYP/6-31G(*)) and post Hartree-Fock (MP2/6-31G(* *)) ab initio methods. The calculated energies are in general ag...

متن کامل

Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces

In biomedical applications, TiO2 nanoparticles are generally coated with polymers to prevent agglomeration, improve biocompatibility, and reduce cytotoxicity. Although the synthesis processes of such composite compounds are well established, there is still a substantial lack of information on the nature of the interaction between the titania surface and the organic macromolecules. In this work,...

متن کامل

Ab initio Investigation of Elasticity and Stability of Aluminium

On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111] directions, and the biaxial proportional extension along [010] and [001] of aluminium are obtained. During the uniaxial loading, certain general behaviors of energy ve...

متن کامل

ذخیره 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: JETP Letters

سال: 2010

ISSN: 0021-3640,1090-6487

DOI: 10.1134/s0021364010090110