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Electronic transitions in two micelles system: DFT and TD-DFT approaches | Abstract
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Journal of Computational Methods in Molecular Design

Abstract

Electronic transitions in two micelles system: DFT and TD-DFT approaches

Author(s): Ambrish Kumar Srivastava, Sarvesh Kumar Pandey, Shashi Kumar Gangwar and Arvydas Tamulis

In this work, a supramolecular quantum mechanical self assembly of two minimal-protocells (micelles) containing 696 atoms is studied using density functional theory and its time dependent version. This two micelles system is initially optimized using semiempirical PM3 method. Their frontier molecular orbitals are analyzed using DFTPBEPBE/ 6-311++G(d, p) method and excited states are calculated using TD-DFT//PBEPBE/6-311++G(d, p) method. The electronic transitions corresponding to these excited states are discussed. We have noticed a number of transitions which can be used for information exchange within this two micelles system.