TY - JOUR
T1 - Theoretical study of raman and infrared active vibrational modes in highly compressed solid hydrogen
AU - Nagao, Kazutaka
AU - Nagara, Hitose
PY - 1998
Y1 - 1998
N2 - The Raman and infrared active vibrational modes in solid hydrogen at mbar pressures have been studied, using first-principles methods, and assuming hcp lattices of the molecular centers and several patterns of molecular orientations. The midlying phonon mode whose frequency reaches about 1900 cm−1at 200 GPa and the frequency difference between the in-phase and out-of-phase vibronic modes are in good agreement with the experiments, which suggests that the lattice of the solid hydrogen is hcp even beyond the phase transition at 150 GPa, and the molecules are canted from the c axis.
AB - The Raman and infrared active vibrational modes in solid hydrogen at mbar pressures have been studied, using first-principles methods, and assuming hcp lattices of the molecular centers and several patterns of molecular orientations. The midlying phonon mode whose frequency reaches about 1900 cm−1at 200 GPa and the frequency difference between the in-phase and out-of-phase vibronic modes are in good agreement with the experiments, which suggests that the lattice of the solid hydrogen is hcp even beyond the phase transition at 150 GPa, and the molecules are canted from the c axis.
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U2 - 10.1103/PhysRevLett.80.548
DO - 10.1103/PhysRevLett.80.548
M3 - Article
AN - SCOPUS:0001551039
VL - 80
SP - 548
EP - 551
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 3
ER -