Coupled cluster calculations provide a one-to-one mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanine

About this item

Title

Coupled cluster calculations provide a one-to-one mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanine

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

© 2017 Wiley Periodicals, Inc. All transitions in the experimentally designated and numbered Q, B, and N bands ( < 4.8 eV) of the electronic absorption spectrum of zinc phthalocyanine (ZnPc) are assigned on the basis of one-to-one agreement between calculated and experimentally observed transition energies and oscillator strengths. Each band in this range of the spectrum represents a ligand-based transition that originates from a combination of occupied orbitals and terminates in the lowest u...

Read more

Format

Research paper

Research format

Journal article

Date created

2017

Creator

Wallace AJ / Crittenden, Deborah / Williamson, Bryce

URL

https://hdl.handle.net/10092/105264

Related subjects

coupled cluster theory / electronic absorption spectrum / optoelectronic properties / spectral assignment / zinc phthalocyanine / Physical Chemistry (incl. Structural) / Theoretical and Computational Chemistry / Chemical sciences / Theoretical and computational chemistry / Theoretical quantum chemistry / Inorganic chemistry / Organometallic chemistry / Analytical chemistry / Analytical spectrometry / Computational chemistry

What is the copyright status of this item?

All Rights Reserved

This item is all rights reserved, which means you'll have to get permission from University of Canterbury Library before using it.

More Information

University of Canterbury Library has this to say about the rights status of this item:

All rights reserved unless otherwise stated

You can learn more about the rights status of this item at: http://hdl.handle.net/10092/17651

What can I do with this item?

You must always check with University of Canterbury Library to confirm the specific terms of use, but this is our understanding:

Non-infringing use

NZ Copyright law does not prevent every use of a copyright work. You should consider what you can and cannot do with a copyright work.

No sharing

You may not copy and/or share this item with others without further permission. This includes posting it on your blog, using it in a presentation, or any other public use.

No modifying

You are not allowed to adapt or remix this item into any other works.

No commercial use

You may not use this item commercially.