G. Maroulis, J. Chem. Phys. 94, 1182 (1991); http://dx.doi.org/10.1063/1.460025A complete description of the electric dipole moment (μ), the dipole polarizability (α), the first dipole (β), and the second dipole (γ) hyperpolarizability tensors is reported for the ground state of the water molecule at its equilibrium geometry. Self‐consistent‐field (SCF) and complete fourth‐order many‐body perturbation theory (MP4) values of the independent components are calculated via a finite‐field method from the perturbed energies of the molecule in the presence of a homogeneous electric field. The dependence of the calculated values on the basis set is studied at both the SCF and the MP4 levels. Electron correlation has a strong effect on the hyperpolarizability. Our best SCF values are calculated with a large (13s10p6d2f/9s6p2d)[9s7p6d2f/6s5p2d] basis set comprising 136 contracted Gaussian‐type functions and are 0.7789 e a0 for the dipole moment and 8.531 e2a02 Eh−1, −10.86 e3 a03 Eh−2, and 979 e4 a04 Eh−3 for the mean dipole polarizability and first and second dipole hyperpolarizabilities, respectively. The electron correlation correction to these properties is estimated at −0.055±0.005 e a0, 1.11±0.14 e2 a02 Eh−1, −7.1±1.3 e3 a03 Eh−2, and 749±113 e4 a04 Eh−3. Agreement with experiment is very good for the dipole moment and mean dipole polarizability. As regards the hyperpolarizability, satisfactory agreement with the frequency‐dependent values of Ward and Miller may also be deduced, but further experimental and theoretical work on the dispersion of the hyperpolarizability is needed for an effective rapprochement of theory and experiment.
DrClaude said:Yes.G. Maroulis, J. Chem. Phys. 94, 1182 (1991); http://dx.doi.org/10.1063/1.460025
The water molecule first hyperpolarizability, also known as the first hyperpolarizability of water, is a measure of the ability of a water molecule to generate an electric polarization when subjected to an electric field.
The first hyperpolarizability of water is important because it is a key factor in determining the nonlinear optical properties of water. This means that it plays a crucial role in how water interacts with light, making it relevant to various scientific and technological fields such as optics, spectroscopy, and material science.
The first hyperpolarizability of water can be calculated using quantum mechanical methods, such as density functional theory, which take into account the electronic structure and properties of water molecules. Experimental techniques, such as hyper-Rayleigh scattering, can also be used to measure the first hyperpolarizability of water.
The first hyperpolarizability of water is influenced by a variety of factors, including the molecular geometry of water, the strength and direction of the applied electric field, and the presence of other molecules or ions that may interact with the water molecule.
The first hyperpolarizability of water has applications in many fields, including optical data storage, nonlinear optics, and biological imaging techniques. It also has potential uses in developing new materials and technologies, such as water-based photovoltaic cells and optoelectronic devices.