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. Author manuscript; available in PMC: 2013 Jul 26.
Published in final edited form as: J Phys Chem A. 2012 Jul 18;116(29):7636–7644. doi: 10.1021/jp303864m

Table 2.

Anharmonic expansion coefficientsa of 9-mA in cm−1. Values for 9-MA-d2 are given in parantheses.

g1 −0.2 (−0.2) g11111 −140.1 (−64.0)
g2 −0.1 (−0.1) g11112 14.9 (6.8)
ω1 3901.8 (2851.0) g11122 22.6 (10.3)
ω2 3900.7 (2850.2) g11222 22.9 (10.4)
γ12 64.6 (88.3) g12222 15.1 (6.9)
φ12 −6.7 (−4.9) g22222 −140.1 (−64.0)
g111 −816.2 (−509.8) g111111 58.4 (22.8)
g112 6.6 (4.1) g111112 −8.2 (−3.2)
g122 5.9 (3.7) g111122 −24.2 (−9.4)
g222 −815.8 (−509.6) g111222 −23.7 (−9.2)
g1111 319.6 (170.7) g112222 −24.5 (−9.5)
g1112 −17.4 (−9.3) g122222 −8.4 (−3.3)
g1122 −13.5 (−7.2) g222222 58.5 (22.8)
g1222 −17.3 (−9.2)
g2222 319.4 (170.6)
a

The force constants are listed as gk1k2kn(n)=n2mk1ωk12mk2ωk22mknωknfk1k2kn(n)