Journal article icon

Journal article

Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane

Abstract:

We compute the hydrogen vibrational spectra for bulk ammonia borane (NH 3BH 3), for both protonated and deuterated cases, using harmonic and anharmonic methodologies as well as low frequency coupling and quantifying dispersive effects to understand their influence on the resulting spectra. Even at 10 K the accounting of anharmonic effects on the incoherent inelastic neutron scattering (IINS) signal is more significant than approximations introduced by sampling and interpolating a finite simul...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1021/jp207540x

Authors


Kathmann, SM More by this author
Schenter, GK More by this author
Aeberhard, PC More by this author
Expand authors...
Journal:
JOURNAL OF PHYSICAL CHEMISTRY C
Volume:
116
Issue:
9
Pages:
5926-5931
Publication date:
2012-03-08
DOI:
EISSN:
1932-7455
ISSN:
1932-7447
URN:
uuid:55615e3f-d492-4ad5-9461-9dd056303692
Source identifiers:
321233
Local pid:
pubs:321233
Language:
English

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP