Higher analytic derivatives
作者： Dylan Jayatilaka , Paul E. Maslen , Roger D. Amos , Nicholas C. Handy
DOI: 10.1080/00268979200100221
关键词: Hyperpolarizability 、 Ab initio 、 Computational chemistry 、 Atomic physics 、 Anharmonicity 、 Raman scattering 、 Scattering 、 Dipole 、 Polarizability 、 Chemistry 、 Second derivative
摘要: This is the third in a series of papers on ab initio calculation and fourth derivatives energy molecule. In this paper with respect to electric field components, as well nuclear coordinates are considered. A knowledge these yields, particular, dipole surface up order, polarizability second hyperpolarizability first hyperpolarizability. These quantities may be obtained minimal modification derivative SCF program described earlier. The derivatives, calculated analytically for time. Together anharmonic enables infrared intensities fundamental, overtones combination bands. scattering Raman effect fundamentals, ove...
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