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Compact expressions, complete through second order in electrical and/or mechanical anharmonicity, are given for the dynamic dipole vibrational polarizability and dynamic first and second vibrational hyperpolarizabilities. Certain contributions not previously formulated are now included. The past decade has seen an increasing number of calculations of(More)
A set of exchange-correlation functionals, including BLYP, PBE0, B3LYP, BHandHLYP, CAM-B3LYP, LC-BLYP, and HSE, has been used to determine static and dynamic nonresonant (nuclear relaxation) vibrational (hyper)polarizabilities for a series of all-trans polymethineimine (PMI) oligomers containing up to eight monomer units. These functionals are assessed(More)
We have studied how the calculation of electronic and vibrational contributions to nonlinear optical properties of three representative ␲-conjugated organic molecules is affected by the choice of basis set and the inclusion of electron correlation effects. The 6-31G basis does not always provide even qualitative accuracy. For semiquantitative accuracy a(More)
Restricted Hartree–Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers—polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw(More)
Harmonic and anharmonic vibrational frequency calculations are reported for the most stable hydrogen bonded complexes formed between the hydroperoxyl radical and formic, acetic, nitric, and sulfuric acids which are of atmospheric interest. A comparison between the calculated IR spectra of the hydrogen bonded complexes with the corresponding separate(More)
In a very recent article (J. Am. Chem. Soc. 2006, 128, 9342-9343) Moran et al. found that electron-correlated methodologies using popular Pople basis sets lead to spurious nonplanar polycyclic aromatic hydrocarbon (PAH) equilibrium structures. Furthermore, some of the present authors have shown that the hardness profiles along a reaction path can be a(More)
Electronic and vibrational nuclear relaxation (NR) contributions to the dipole (hyper)polarizabilities of the endohedral fullerene Li@C(60) and its monovalent cation [Li@C(60)](+) are calculated at the (U)B3LYP level. Many results are new, while others differ significantly from those reported previously using more approximate methods. The properties are(More)
We have studied the relative stabilities of Bingel-Hirsch non-IPR endohedral metallofullerene monoadducts having one, two, or three adjacent pentagon pairs. The most stable addition always leads to an open adduct and never occurs on [5,5] bonds. Our results show that the thermodynamics of the addition is governed by the additive local aromaticity of the(More)