Vibrational spectra of molecular crystals from a periodic boundary condition generalized energy-base

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：jackwang520

【摘要】

：

The periodic boundary condition generalized energy-based fragmentation(PBCGEBF)[ 1] approach is extended for vibrational spectra calculations of molecular crsyt

【作者】

：

T.Fang S.Li

【机构】

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SchoolofChemistryandChemicalEngineering,NanjingUniversity,P.R.China

【出处】

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The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

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2015年6期

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The periodic boundary condition generalized energy-based fragmentation(PBCGEBF)[ 1] approach is extended for vibrational spectra calculations of molecular crsytals.

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Vibrational spectra of molecular crystals from a periodic boundary condition generalized energy-base

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