Abstract
The high pressure polymorphic behavior of nitric acid monohydrate (NAM)
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.
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 |
| DOIs | |
| Publication status | Published - 2005 |