Bananas, pears and other fruitful discussions: modelling atomic motions in molecules

Carole Morrison; Giacomo Mazzi

Bananas, pears and other fruitful discussions: modelling atomic motions in molecules

Carole Morrison
, Giacomo Mazzi

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Two new anharmonic forms for the Debye-Waller factor, aimed at modelling curvilinear and asymmetric motion, will be introduced.[1] They permit the refinement of crystallographic data for structures that contain these types of motion using only a small number of additional parameters over what is currenty used in the thermal ellipsoid model. In this presentation the two forms will be assessed using numerical atomic probability density functions derived from molecular dynamics simulations.

Original language	English
Title of host publication	27th European Crystallographic Meeting
Subtitle of host publication	Foundations of Crystallography
Volume	A68
Edition	s111
Publication status	Published - 2012
Event	European Crystallographic Meeting - Bergen, Norway Duration: 6 Aug 2012 → …

Conference

Conference	European Crystallographic Meeting
Country/Territory	Norway
City	Bergen
Period	6/08/12 → …

Keywords / Materials (for Non-textual outputs)

anharmonicity
Debye-Waller factors

Access to Document

http://journals.iucr.org/a/issues/2012/a1/00/issconts.html

4 Article

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations
Morrison, C., Siefert, N., Buhl, M. & Gaigeot, M.-P., 2012, In: Journal of Chemical Theory and Computation. 9, p. 106-118
Research output: Contribution to journal › Article › peer-review
Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye-Waller factors
Morrison, C., Reilly, A. M., Rankin, D. & McLean, K. R., Jul 2011, In: Acta Crystallographica Section A: Foundations of Crystallography. 67, 4, p. 346-356
Research output: Contribution to journal › Article › peer-review

Open Access
File
Investigating anharmonicity using molecular dynamics calculations: The TM hydride series (PH₃)₃MH₄, (M = Os, Ru and Fe)
Morrison, C. A. & Reilly, A. M., 21 Jun 2010, In: Dalton Transactions. 39, 23, p. 5527-5534 8 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File

Cite this

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title = "Bananas, pears and other fruitful discussions: modelling atomic motions in molecules",

abstract = "Two new anharmonic forms for the Debye-Waller factor, aimed at modelling curvilinear and asymmetric motion, will be introduced.[1] They permit the refinement of crystallographic data for structures that contain these types of motion using only a small number of additional parameters over what is currenty used in the thermal ellipsoid model. In this presentation the two forms will be assessed using numerical atomic probability density functions derived from molecular dynamics simulations.",

keywords = "anharmonicity, Debye-Waller factors",

author = "Carole Morrison and Giacomo Mazzi",

year = "2012",

language = "English",

volume = "A68",

booktitle = "27th European Crystallographic Meeting",

edition = "s111",

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TY - GEN

T1 - Bananas, pears and other fruitful discussions: modelling atomic motions in molecules

AU - Morrison, Carole

AU - Mazzi, Giacomo

PY - 2012

Y1 - 2012

N2 - Two new anharmonic forms for the Debye-Waller factor, aimed at modelling curvilinear and asymmetric motion, will be introduced.[1] They permit the refinement of crystallographic data for structures that contain these types of motion using only a small number of additional parameters over what is currenty used in the thermal ellipsoid model. In this presentation the two forms will be assessed using numerical atomic probability density functions derived from molecular dynamics simulations.

AB - Two new anharmonic forms for the Debye-Waller factor, aimed at modelling curvilinear and asymmetric motion, will be introduced.[1] They permit the refinement of crystallographic data for structures that contain these types of motion using only a small number of additional parameters over what is currenty used in the thermal ellipsoid model. In this presentation the two forms will be assessed using numerical atomic probability density functions derived from molecular dynamics simulations.

KW - anharmonicity

KW - Debye-Waller factors

M3 - Conference contribution

VL - A68

BT - 27th European Crystallographic Meeting

T2 - European Crystallographic Meeting

Y2 - 6 August 2012

ER -

Bananas, pears and other fruitful discussions: modelling atomic motions in molecules

Abstract

Conference

Keywords / Materials (for Non-textual outputs)

Access to Document

Fingerprint

Research output

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye-Waller factors

Investigating anharmonicity using molecular dynamics calculations: The TM hydride series (PH3)3MH4, (M = Os, Ru and Fe)

Cite this

Investigating anharmonicity using molecular dynamics calculations: The TM hydride series (PH₃)₃MH₄, (M = Os, Ru and Fe)