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. 2021 Jul 15;125(29):6362–6373. doi: 10.1021/acs.jpca.1c02595

Table 8. Variations of Vibrational Frequencies (in cm–1) with Pressure (GPa) for N = 3 and N = 6 Parametersa.

      N = 3
freq symm iij Inline graphic Inline graphic Inline graphic Inline graphic
346.9 T2u –10.5 2.39 –0.19 0.18 2.58
517.5 T2g –34.5 1.98 0.38 0.59 1.59
611.3 T1u –37.0 1.14 0.5 0.64 0.63
662.4 Eg –76.5 1.92 1.22 1.31 0.70
771.2 A1g –98.5 2.38 1.62 1.70 0.76
978.5 T1u –108.5 0.65 2.15 1.87 –1.50
      N = 6
freq symm iij Inline graphic Inline graphic Inline graphic Inline graphic
346.9 T2u –10.5 1.83 –0.12 0.15 1.95
517.5 T2g –34.5 1.55 0.31 0.47 1.24
611.3 T1u –37.0 1.00 0.37 0.50 0.63
662.4 Eg –76.5 1.65 0.96 1.04 0.70
771.2 A1g –98.5 1.87 1.29 1.35 0.58
978.5 T1u –108.5 1.14 1.61 1.48 –0.47
a

Freq and symm refer to normal mode frequencies (in cm–1) and symmetries, respectively. iij represents the cubic force constant (in cm–1). cur and rel subscripts indicate the curvature and relaxation terms, while anal and num superscripts refer to the calculation approaches.