Enhanced hyperpolarizability via electron correlations in donor-[Formula Presented]-acceptor systems

Yuuichi Orimoto, Yuriko Aoki

Research output: Contribution to journalArticle

Abstract

Ab initio calculations demonstrate that specific zwitterionic molecules which have a [Formula Presented]-bonded donor-acceptor system show an enhanced hyperpolarizability [Formula Presented] value when the effects of electron correlations are considered. Ab initio second-order Møller-Plesset perturbation theory (MP2) through-space (TS)–through-bond (TB) interaction (TB denotes orbital interactions through directly bonded atoms in a molecule, and TS denotes all interactions other than TB interactions) analysis proposes that the [Formula Presented] conjugation between acceptor and donor through bonds causes the dependence of the perturbation term between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (and their vicinal molecular orbitals) in MP2 calculations on electric fields, making the hyperpolarizability [Formula Presented] value remarkably large.

Original languageEnglish
Number of pages1
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume68
Issue number6
DOIs
Publication statusPublished - Jan 1 2003
Externally publishedYes

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molecular orbitals
electrons
interactions
conjugation
molecules
perturbation theory
orbitals
perturbation
electric fields
causes
atoms

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "Ab initio calculations demonstrate that specific zwitterionic molecules which have a [Formula Presented]-bonded donor-acceptor system show an enhanced hyperpolarizability [Formula Presented] value when the effects of electron correlations are considered. Ab initio second-order M{\o}ller-Plesset perturbation theory (MP2) through-space (TS)–through-bond (TB) interaction (TB denotes orbital interactions through directly bonded atoms in a molecule, and TS denotes all interactions other than TB interactions) analysis proposes that the [Formula Presented] conjugation between acceptor and donor through bonds causes the dependence of the perturbation term between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (and their vicinal molecular orbitals) in MP2 calculations on electric fields, making the hyperpolarizability [Formula Presented] value remarkably large.",
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AB - Ab initio calculations demonstrate that specific zwitterionic molecules which have a [Formula Presented]-bonded donor-acceptor system show an enhanced hyperpolarizability [Formula Presented] value when the effects of electron correlations are considered. Ab initio second-order Møller-Plesset perturbation theory (MP2) through-space (TS)–through-bond (TB) interaction (TB denotes orbital interactions through directly bonded atoms in a molecule, and TS denotes all interactions other than TB interactions) analysis proposes that the [Formula Presented] conjugation between acceptor and donor through bonds causes the dependence of the perturbation term between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (and their vicinal molecular orbitals) in MP2 calculations on electric fields, making the hyperpolarizability [Formula Presented] value remarkably large.

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