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Quantum control of molecular chirality: Ab initio molecular orbital study and wave packet analysis of l,l′-binaphthyl

Paper ID Volume ID Publish Year Pages File Format Full-Text
29358 44158 2006 6 PDF Available
Title
Quantum control of molecular chirality: Ab initio molecular orbital study and wave packet analysis of l,l′-binaphthyl
Abstract

The results of a theoretical study on quantum control of an axial chirality change reaction in l,l′-binaphthyl are presented. The chiral change from the P form to the M form via the third excited electronic state has been considered, the pure enantiomer of the P-form being assumed as the initial state. Asymmetric double-well potential energy surfaces of the ground state (S0) and the third excited electronic state (S3) and the corresponding transition moment along the reaction coordinate were evaluated using ab initio MO methods. An optimal control theory was applied to the chirality change reaction. The results of the quantum control showed that motions of nuclear wavepackets on both the S0 and S3 reaction coordinates were controlled. The mechanism of the quantum control is explained as a sequence of quantum transitions between S0 and S3, and the control is performed by irradiating a sequence of a pump-dump pulse.

Keywords
Quantum control; Molecular chirality; Binaphthyl; Wave packet; Isomerization
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Quantum control of molecular chirality: Ab initio molecular orbital study and wave packet analysis of l,l′-binaphthyl
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 178, Issues 2–3, 20 March 2006, Pages 258–263
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us