ž / VBDFT s : a Huckel - type semi - empirical valence bond method ̈ scaled to density functional energies . Application to linear polyenes

نویسندگان

  • Wei Wu
  • Shi-jun Zhong
  • Sason Shaik
چکیده

Ž . Ž . A semi-empirical valence bond VB method, called VBDFT s , is described and applied to C H conjugated n nq2 hydrocarbons. The method is a Huckel-type VB scheme with energies scaled to density functional theory energies based on a ̈ single parameter; the matrix element l due to spin transposition between bonded atoms. Total energies, excitation energies, resonance and p-bond energies are presented for the various species. The insight that can be derived from the corresponding wavefunctions is discussed. q 1998 Elsevier Science B.V. All rights reserved.

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Theoretical study of reduced benzopyran to CO2 by rTiO2-NP

In this study, catalyst of rutile titanium dioxide nanoparticles (rTiO2-NP) has been investigated for the removal and reduction of unburned hydrocarbons as benzopyran. To evaluate and calculate the thermodynamic properties of this aim, pollutants are closed to the nanoparticles and converted them into other products and the carbon dioxide molecules are simulated in the 12th steps. The geometric...

متن کامل

NBO analysis and theoretical thermodynamic study of (5,5) & (6,6) armchair carbon nanotubes via DFT method

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

متن کامل

Theoretical study of reduced benzopyran to CO2 by rTiO2-NP

In this study, catalyst of rutile titanium dioxide nanoparticles (rTiO2-NP) has been investigated for the removal and reduction of unburned hydrocarbons as benzopyran. To evaluate and calculate the thermodynamic properties of this aim, pollutants are closed to the nanoparticles and converted them into other products and the carbon dioxide molecules are simulated in the 12th steps. The geometric...

متن کامل

NBO analysis and theoretical thermodynamic study of (5,5) & (6,6) armchair carbon nanotubes via DFT method

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

متن کامل

Theoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

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

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 1998