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. Author manuscript; available in PMC: 2011 Feb 17.
Published in final edited form as: Chem Phys. 2006 Mar 31;373(1-2):71–79. doi: 10.1016/j.chemphys.2010.01.018

Table 1.

Peak energy [cm−1], FWHM (full-width at half maximum) [cm−1], Δα¯exp3], |Δμ| [Debye], (m · Δμ)/|Δμ|, θΔμ [degree] of each Gaussian profile of (a) Per, (b) B-1, (c) 9Z-B-1, (d) C-1, (e) C-1-R, and (f) D-1.

band 1 band 2 band 3 band 4 band 5 band 6
(a) Peak Energy 18850 19960 21370 22680 24100 25470
FWHM 1300 1400 1400 1400 1400 1400
Δα¯exp
−4703 −2166 −808 −551 −1000 0
μ| 20.8 0 0 0 0 0
(m · Δμ)/|Δμ| 0.999 / / 0.980 / /
θΔμ 2.6 / / 12 / /
(b) Peak Energy 18800 21150 21600 23000 24400 25800
FWHM 1400 1400 1400 1400 1400 1400
Δα¯exp
−2172 −1177 −1181 −846 −350 0
μ| 17.2 11.4 0 0 0 0
(m · Δμ)/|Δμ| 0.893 0.983 / / / /
θΔμ 27 11 / / / /
(c) Peak Energy 19430 20770 22160 23550 25020 26350
FWHM 1400 1400 1400 1400 1400 1400
Δα¯exp
−921 −680 −767 −649 −482 −162
μ| 11.5 8.76 0 0 0 0
(m · Δμ)/|Δμ| 0.980 0.858 / / / /
θΔμ 12 31 / / / /
(d) Peak Energy 18990 20190 21610 22990 24380 25900
FWHM 1400 1400 1400 1400 1400 1400
Δα¯exp
−2459 −1225 −951 −691 −327 0
μ| 16.2 6.23 0 0 0 0
(m · Δμ)/|Δμ| 0.938 0.984 / / / /
θΔμ 20 10 / / / /
(e) Peak Energy 20155 21147 22563 24170 25576 26883
FWHM 1400 1400 1400 1400 1400 1400
Δα¯exp
−1634 −810 −420 −215 0 0
μ| 13.8 0 0 0 0 0
(m · Δμ)/|Δμ| 0.956 / / / / /
θΔμ 17 / / / / /
(f) Peak Energy 18570 19680 21050 22350 23611 24970
FWHM 1600 1600 1600 1600 1600 1600
Δα¯exp
−2000 −1385 −1021 −679 −454 0
μ| 16.3 7.00 0 6.84 0 0
(m · Δμ)/|Δμ| 0.986 0.991 / 0.945 / /
θΔμ 9.6 7.7 / 19 / /