Vibrational intensities in the mobile block Hessian approximation-Reference-Cited by-同舟云学术

Vibrational intensities in the mobile block Hessian approximation

Published:2017 Issue:9 Volume:19 Page:6654-6664
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Terrett Richard¹²³⁴,Stranger Rob¹²³⁴^ORCID,Frankcombe Terry⁵⁶⁷⁸³,Pace Ronald J.¹²³⁴

Affiliation:

1. Research School of Chemistry

2. Australian National University

3. Canberra

4. Australia

5. School of Physical

6. Environmental & Mathematical Sciences

7. UNSW Canberra

8. Australian Defence Force Academy

Abstract

The mobile block Hessian approximation is used to obtain vibrational intensities for selected regions within a molecule while dramatically reducing computational expense.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP07498G

Reference23 articles.

1. Evidence from Biosynthetically Incorporated Strontium and FTIR Difference Spectroscopy that the C-Terminus of the D1 Polypeptide of Photosystem II Does Not Ligate Calcium

2. Protein ligation of the photosynthetic oxygen-evolving center

3. Ab Initio Modeling of the Effect of Oxidation Coupled with HnO Deprotonation on Carboxylate Ligands in Mn/Ca Clusters

4. Effect of concomitant oxidation and deprotonation of hydrated Mn centres in rationalising the FTIR difference silence of D1-Asp170 in Photosystem II

5. Deprotonation of Water/Hydroxo Ligands in Clusters Mimicking the Water Oxidizing Complex of PSII and Its Effect on the Vibrational Frequencies of Ligated Carboxylate Groups

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