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 journalArticlepeer-review

Abstract / Description of output

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 languageEnglish
Article number224106
JournalPhysical review B
Volume72
Issue number22
DOIs
Publication statusPublished - 1 Dec 2005

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