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A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water
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10.1063/1.3291212
/content/aip/journal/jcp/132/1/10.1063/1.3291212
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3291212
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Figures

Image of FIG. 1.
FIG. 1.

OD lineshape of HOD in computed with the harmonic qSPC/Fw model at . Panel a: Classical lineshape calculated via Eq. (2) using classical MD simulations. Panel b: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from classical MD simulations. Panel c: CMD lineshape calculated via Eq. (2) using ACMD simulations. Panel d: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from ACMD simulations.

Image of FIG. 2.
FIG. 2.

OD lineshape of HOD in computed with the harmonic qSPC/Fw model at . Panel a: Classical lineshape calculated via Eq. (2) using classical MD simulations. Panel b: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from classical MD simulations. Panel c: CMD lineshape calculated via Eq. (2) using ACMD simulations. Panel d: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from ACMD simulations.

Image of FIG. 3.
FIG. 3.

OD lineshape of HOD in computed with the anharmonic qSPC/Fw model at . Panel a: Classical lineshape calculated via Eq. (2) using classical MD simulations. Panel b: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from classical MD simulations. Panel c: CMD lineshape calculated via Eq. (2) using ACMD simulations. Panel d: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from ACMD simulations.

Image of FIG. 4.
FIG. 4.

OH lineshape of HOD in computed with the anharmonic qSPC/Fw model at . Panel a: Classical lineshape calculated via Eq. (2) using classical MD simulations. Panel b: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from classical MD simulations. Panel c: CMD lineshape calculated via Eq. (2) using ACMD simulations. Panel d: Mixed QC lineshape calculated via Eq. (3) using molecular configurations extracted from ACMD simulations.

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/content/aip/journal/jcp/132/1/10.1063/1.3291212
2010-01-06
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3291212
10.1063/1.3291212
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