Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Anthony M. Reilly; Derek A. Wann; Carole A. Morrison; David W. H. Rankin

doi:10.1016/j.cplett.2007.09.073

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Anthony M. Reilly, Derek A. Wann, Carole A. Morrison, David W. H. Rankin

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

Molecular dynamics simulations using plane-wave DFT calculations have been used along with experimental data to determine the equilibrium crystal structure and thermal anisotropic displacements parameters for ND₃.

Original language	English
Pages (from-to)	61-64
Number of pages	4
Journal	Chemical Physics Letters
Volume	448
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.09.073
Publication status	Published - 2007

Keywords / Materials (for Non-textual outputs)

GENERALIZED GRADIENT APPROXIMATION
NEUTRON-DIFFRACTION
BOND LENGTHS
180 K
DEUTEROAMMONIA
REFINEMENT
AMMONIA

Access to Document

10.1016/j.cplett.2007.09.073

Experimental equilibrium crystal structures Molecular dynamics as a probe for atomic probability density functions
Copyright © 2007 Elsevier B.V. All rights reserved.
Accepted author manuscript, 668 KB

http://www.sciencedirect.com/science/article/pii/S0009261407013280

1 Conference contribution

Bananas, pears and other fruitful discussions: modelling atomic motions in molecules
Morrison, C. & Mazzi, G., 2012, 27th European Crystallographic Meeting: Foundations of Crystallography. s111 ed. Vol. A68.
Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

1 Participation in conference

Austin Symposium on Molecular Structure
Carole Morrison (Speaker)
2010
Activity: Participating in or organising an event types › Participation in conference

Cite this

@article{d605e9fddae44513a056a0e47f2a066a,

title = "Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions",

abstract = "Molecular dynamics simulations using plane-wave DFT calculations have been used along with experimental data to determine the equilibrium crystal structure and thermal anisotropic displacements parameters for ND3.",

keywords = "GENERALIZED GRADIENT APPROXIMATION, NEUTRON-DIFFRACTION, BOND LENGTHS, 180 K, DEUTEROAMMONIA, REFINEMENT, AMMONIA",

author = "Reilly, {Anthony M.} and Wann, {Derek A.} and Morrison, {Carole A.} and Rankin, {David W. H.}",

year = "2007",

doi = "10.1016/j.cplett.2007.09.073",

language = "English",

volume = "448",

pages = "61--64",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

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TY - JOUR

T1 - Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

AU - Reilly, Anthony M.

AU - Wann, Derek A.

AU - Morrison, Carole A.

AU - Rankin, David W. H.

PY - 2007

Y1 - 2007

N2 - Molecular dynamics simulations using plane-wave DFT calculations have been used along with experimental data to determine the equilibrium crystal structure and thermal anisotropic displacements parameters for ND3.

AB - Molecular dynamics simulations using plane-wave DFT calculations have been used along with experimental data to determine the equilibrium crystal structure and thermal anisotropic displacements parameters for ND3.

KW - GENERALIZED GRADIENT APPROXIMATION

KW - NEUTRON-DIFFRACTION

KW - BOND LENGTHS

KW - 180 K

KW - DEUTEROAMMONIA

KW - REFINEMENT

KW - AMMONIA

U2 - 10.1016/j.cplett.2007.09.073

DO - 10.1016/j.cplett.2007.09.073

M3 - Article

SN - 0009-2614

VL - 448

SP - 61

EP - 64

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Abstract / Description of output

Keywords / Materials (for Non-textual outputs)

Access to Document

Fingerprint

Research output

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

Activities

Austin Symposium on Molecular Structure

Cite this