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Article
Factors determining bond angles from a classical valence bond perspective. Covalent structure of H2O
We identify the energy contributions that govern the interorbital and internuclear angles in the classical covalent structure of H2O. The central atom valence state term plays a primary role in H2O and other AH2 ...
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Article
On the dipolar electric field response of large systems
Whereas the definition of the dipole moment operator for any finite system, independent of its size, is trivial, it is only within the last 1–2 decades that expressions have been proposed (based on the indepen...
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Article
Alkali metal do** effect on static first hyperpolarizabilities of PMI chains
An ab initio study of the effect on nonlinear optical (NLO) properties of medium-size polymethineimine (PMI) chains caused by do** with an alkali metal atom along the backbone is presented. Both the electron...
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Article
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
Although the static first hyperpolarizability \(\beta\) β ...