The Calculation of the π-Electron Orbital Energies of the Allyl Cation, Butadiene, and Cyclic Polyenes by Means of Green's Function Method
スポンサーリンク
概要
- 論文の詳細を見る
Green's function matrix method for the calculation of the orbital energies of π-electron systems, which has been discussed in previous papers, is applied to the allyl cation, butadiene, rectangular cyclobutadiene, and cyclic polyenes with various molecular lengths. The higher-order correction for the Hartree-Fock orbital energies are calculated, and in the case of butadiene the theoretical value of the ionization potential is discussed in comparison with the experimental data. The relation between the higher-order correction effect and the molecular length is illustrated in the cases of the cyclic polyenes. In particular, the breakdown of perturbation calculation based on the Hartree-Fock orbitals occurs in the case of the C<SUB>30</SUB>H<SUB>30</SUB> molecule.
- 公益社団法人 日本化学会の論文
著者
-
Tanimoto Osamu
Department Of Applied Physics Faculty Of Engineering Osaka City University
-
SHIMADA Katsumi
Department of Applied Physics, Faculty of Engineering, Osaka City University
-
Shimada Katsumi
Department Of Applied Physics Faculty Of Engineering Osaka City University:(present Address) Nippon Mini-computer Corp.
-
Okido Sadao
Department of Applied Physics, Faculty of Engineering, Osaka City University
-
Tanimoto Osamu
Department of Applied Physics, Faculty of Engineering, Osaka City University
関連論文
- A Green's Function Method for Calculation of Electronic States of pi-Electron Systems
- The UHF Green's Function Method for Molecular Electronic Structures
- Band Shape of the Collision-Induced Infrared Absorption by Rare Gas Mixtures
- Effects of Diffusion on Energy Transfer by Resonance
- On the Most Effective Vibrational Mode for Melting
- On the Most Effective Vibrational Mode for Melting
- The Calculation of the π-Electron Orbital Energies of the Allyl Cation, Butadiene, and Cyclic Polyenes by Means of Green's Function Method