MS-Windows Application for a PPP Calculation using the Novel Two-Center Electron Repulsion Integral
作者:
Fumio Noguchi,
Nobuki Hanaoka,
Kimihiro Hiruta,
Tatsuya Tachikawa,
Kichisuke Nishimoto,
Sumio Tokita,
期刊:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
(Taylor Available online 2000)
卷期:
Volume 345,
issue 1
页码: 101-106
ISSN:1058-725X
年代: 2000
DOI:10.1080/10587250008023902
出版商: Taylor & Francis Group
关键词: PPP-Calculation;New-γ;Spectrochemical softness
数据来源: Taylor
摘要:
The application of Windows 95/98/NT for PPP MO (Pariser-Parr-Pople molecular orbital) calculation was developed by using the Inprise C++ builder. The novel two-center electron repulsion integral (new-γ), the concept of spectrochemical softness parameterkrsfor PPP calculation, was introduced in this application. The user can perform quickly the modeling of π-conjugated compounds on a PC monitor and select many suitable parameters (for example, ionization potentials, resonance integralsetc.) for the PPP calculation. The SCF calculation was momentarily performed and oscillator strength and LCAO coefficients of HOMO, LUMO or others were displayed. The calculations gave satisfactory results for the prediction of the electronic absorption spectra of polycyclic aromatic hydrocarbons(PAHs), symmetric cyanins and so on.
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