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

Table 2

Selected vibrational contributions to the first-order hyperpolarizabilities of uracil^a.

	Mode no.	Wavenumbers (cm^−1)	𝐼IR  (km/mol)	ARaman (Å^4/amu)	Description^b	𝛽^𝑒vec (−ω; ω, 0) (a.u.)^c
Gas	𝜈4	411	20	1	τring	11.5
	𝜈5	524	22	2	δring	13.8
	𝜈11	783	4	22	δring	10.6
	𝜈23	1523	127	11	νring + δN-H	12.5
	𝜈24	1711	56	30	νring + δC-H	10.4
	𝜈25	1802	902	58	νC=O + δN-H	57.8
	𝜈26	1828	607	29	νC=O + δN-H	32.4
					Total	65.0 (139.8) ^d
Water	𝜈5	530	45	4	δring	29.5
	𝜈23	1527	236	42	νring + δN-H	35.6
	𝜈24	1699	159	75	νring + δC-H	29.6
	𝜈25	1721	2086	115	νC=O + δN-H	127.2
	𝜈26	1769	877	116	νC=O + δN-H	70.9
					Total	193.9 (214.1) ^d

aCalculations were carried out at the CAM-B3LYP/aug-cc-pVDZ level on the geometry calculated at the same level. The contributions with percentage ≥15% of the total 𝛽^𝑣_vec (−ω; ω, 0) value were considered.
^b𝑣: stretching, δ: in-plane bending, τ: torsion.
^cThe value in parentheses refers to the CAM-B3LYP/aug-cc-pVDZ 𝛽^𝑒_vec (−ω; ω, 0) value at ħ ω = 0.06563 a.u.
^dThe 𝛽^𝑣_vec(−𝜔;𝜔,𝟎)/𝛽^𝑒_vec(−𝜔;𝜔,𝟎) ratios are 0.46 and 0.91 in gas and water solution, respectively.