Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules
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چکیده
منابع مشابه
Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules.
We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron corre...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2014
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp408103y