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• W2002664441 abstract "Abstract This paper presents an investigation of the structure, dipole moment, dipole polarizability, first hyperpolarizability and second hyperpolarizability properties of pyridine N -oxide molecule. These properties were calculated at the static regime with fully C 2 v optimized geometries by using Hartree–Fock theory, second order perturbation Moller–Plesset MP2 methods, BLYP and B3LYP hybrid approaches within the density functional theory (DFT) framework, and CCSD methods, with the 6-31+G(d,p), 6-311++G(3d,3p) and Sadlej basis sets, and the gaussian 98 suite of programs. Similar calculations were also performed for pyridine molecule, and comparison between their properties was made." @default.
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• W2002664441 date "2002-09-01" @default.
• W2002664441 modified "2023-10-06" @default.
• W2002664441 title "Linear and nonlinear optical properties of pyridine N-oxide molecule" @default.
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• W2002664441 doi "https://doi.org/10.1016/s0166-1280(02)00222-1" @default.
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