Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
The density functional theory (DFT) at B3LYP/ 6-31G(d) level has been utilized to achieve the electric dipole moment (μ), static dipole polarizability (α) and first hyperpolarizability (β) values for ferulic acid (1) and chenodeoxycholic acid (2). The time-dependent Hartree-Fock (TDHF) technique as...
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| Ձևաչափ: | Հոդված |
| Հրապարակվել է: |
De Gruyter
2019
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