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Computer simulation of the infrared and Raman activity of pyrope garnet, and assignment of calculated modes to specific atomic motions
Computer simulation Raman activity of pyrope garnet specific atomic motions
2012/4/1
The lattice dynamics computer code PARAPOCS was successfully used to calculate the 240 vibrational frequencies of pyrope garnet, Mg3Al2Si3O12, at ambient conditions. The atomic displacement vectors (e...