Molecular multipoles and (hyper)polarizabilities of water by ab initio calculations

• DOI: 10.1016/j.cplett.2020.137555
• Publication Date: 2020-05-04T01:35:48Z
• Authors: Houxian Chen; Menglin Liu; Tianying Yan
• Keywords: 02 engineering and technology; 0210 nano-technology; 7. Clean energy

Abstract The dipole, quadrupole, octopole, hexadecapole, dipole polarizability, first hyperpolarizability, second hyperpolarizability, dipole-quadrupole polarizability, dipole–dipole-quadrupole polarizability, quadrupole–quadrupole polarizability, and dipole-octopole polarizability of water molecule are calculated by CCSD(T) level of theory and complete basis set limit (CBS) with finite field method. Comparisons with previous ab initio calculations as well as the known experimental measurements are also made. It is shown that the calculated dipole, quadrupole, and dipole polarizability are in good agreements with the experimental measurements. Considering the nuclear vibration and dispersion effect, the average first and second hyperpolarizabilities at CCSD(T)/CBS level are also in reasonable agreement with experimental measurements.