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  5. Evaluation of Electronic Polarization energy in Oligoacene Molecular Crystals Using solvated supermo

Evaluation of Electronic Polarization energy in Oligoacene Molecular Crystals Using solvated supermo

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：hammil
【摘 要】
：
The solvated supermolecular approach,i.e.,block-localized wavefunction coupled with polarizable continuum model(BLW/PCM),is proposed to calculate molecular ionization potential(IP),electron affinity(E
【作 者】
：
Tao Xu Wenliang Wang Shiwei Yin Yun Wang 
【机 构】
：
Key Laboratory for Macromolecular Science of Shaanxi Province,School of Chemistry and Chemical Engin
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
【关键词】
：
solvated supermolecular approach BLW/PCM polarization energy 
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论文部分内容阅读
　　The solvated supermolecular approach,i.e.,block-localized wavefunction coupled with polarizable continuum model(BLW/PCM),is proposed to calculate molecular ionization potential(IP),electron affinity(EA)in solid phase and their related electronic polarization.
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