Nitric acid monohydrates at high pressure: An experimental and computational study

Martin Walker; Carole A. Morrison; David R. Allan

doi:10.1103/PhysRevB.72.224106

Nitric acid monohydrates at high pressure: An experimental and computational study

Martin Walker^*, Carole A. Morrison, David R. Allan

^*Corresponding author for this work

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

Abstract

The high pressure polymorphic behavior of nitric acid monohydrate (NAM) ([H3O]+ [NO3]-) has been determined up to 43 kbar using single crystal x-ray diffraction techniques. Three different structural phases have been identified at high pressure and each of these has been further investigated with high level quantum mechanical calculations. The computational study allowed us to establish the hydrogen atom positions which are experimentally difficult to identify, and allowed the calculation of anharmonic vibrational frequencies.

Original language	English
Article number	224106
Journal	Physical review B
Volume	72
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.72.224106
Publication status	Published - 1 Dec 2005

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abstract = "The high pressure polymorphic behavior of nitric acid monohydrate (NAM) ([H3O]+ [NO3]-) has been determined up to 43 kbar using single crystal x-ray diffraction techniques. Three different structural phases have been identified at high pressure and each of these has been further investigated with high level quantum mechanical calculations. The computational study allowed us to establish the hydrogen atom positions which are experimentally difficult to identify, and allowed the calculation of anharmonic vibrational frequencies.",

author = "Martin Walker and Morrison, {Carole A.} and Allan, {David R.}",

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AB - The high pressure polymorphic behavior of nitric acid monohydrate (NAM) ([H3O]+ [NO3]-) has been determined up to 43 kbar using single crystal x-ray diffraction techniques. Three different structural phases have been identified at high pressure and each of these has been further investigated with high level quantum mechanical calculations. The computational study allowed us to establish the hydrogen atom positions which are experimentally difficult to identify, and allowed the calculation of anharmonic vibrational frequencies.

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Nitric acid monohydrates at high pressure: An experimental and computational study

Abstract

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