Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis

Table 3

Calculated 𝜇(𝐷), static and dynamic (ℏ𝜔=0.04282 a.u.) electronic 𝛽_𝑥𝑥𝑥(0;0,0) and 𝛽_vec(−𝜔_𝜎;𝜔₁,𝜔₂) (10⁻⁵³ C³m³J⁻²) of the dimethylnaphthalene isomers^a.

	𝜇	𝛽𝑥𝑥𝑥(0;0,0)	𝛽vec(0;0,0)	𝛽vec(−𝜔;𝜔,0)	𝛽vec(−2𝜔;𝜔,𝜔)
1,2-DMN	0.69	430.3	743.9	808.0	923.4
1,3-DMN	0.54	−412.0	599.6	660.5	782.3
1,4-DMN	0.06	62.5	179.6	211.6	282.2
1,5-DMN	0.00	0.0	0.0	0.0	0.0
1,6-DMN	0.49	−348.8	448.9	474.5	529.0
1,7-DMN	0.62	370.3	628.4	670.1	737.5
1,8-DMN	0.66	0.0	673.3	734.2	859.3
2,3-DMN	0.90	879.8	1157.5	1256.9	1474.9
2,6-DMN	0.00	0.0	0.0	0.0	0.0
2,7-DMN	0.20	0.0	461.7	497.0	541.9

aAll calculations were carried out at the CAM-B3LYP/6-31+G* level on the B3LYP/6-31G* geometry.