Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation

Table 1

Dipole moments μ (D) and static electronic first-order hyperpolarizabilities 𝛽^𝑒 (a.u.) of uracil^a.

	Gas	Water
𝜇𝑥	1.21	1.88
𝜇𝑧	4.41	5.96
𝜇	4.57 (3.87)^b	6.25
𝛽^𝑒𝑥𝑥𝑥	79.3	183.9
𝛽^𝑒𝑥𝑦𝑦	19.5	44.0
𝛽^𝑒𝑥𝑧𝑧	5.7	24.6
𝛽^𝑒𝑧𝑥𝑥	−106.5	−240.5
𝛽^𝑒𝑧𝑦𝑦	−36.5	−56.4
𝛽^𝑒𝑧𝑧𝑧	78.2	262.3
𝛽^𝑒𝑥	104.6	252.5
𝛽^𝑒𝑧	−64.8	−34.6
𝛽^𝑒vec	123.0	254.9

aCalculations were carried out at the CAM-B3LYP/aug-cc-pVDZ  level on the geometry calculated at the same level.
^bReference [48].