相关论文: A data-driven approach to determine dipole moments…
We present a machine learning model for predicting the electric dipole moment of diatomic molecules using only the atomic properties of the constituent atoms. Our model can screen the entire periodic table and identify the molecules with…
The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree-Fock computations. A…
The dipole moment is a physical quantity indicating the polarity of a molecule and is determined by reflecting the electrical properties of constituent atoms and the geometric properties of the molecule. Most embeddings used to represent…
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
Together with experimental data, theoretically predicted dipole moments represent a valuable tool for different branches in the chemical and physical sciences. With the diversity of levels of theory and basis sets available, a reliable…
The molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion-molecule interactions. Here, we assess the ability of machine-learning (ML) models to infer the MEP, based on the equivariant…
Atomic and molecular electric dipole moments are calculated within the minimal supersymmetric standard model. Present experiments already provide strong bounds on the combination of phases responsible for the dipole moments of the neutron…
Intrinsic EDMs in microscopic systems at a level of sensitivity achievable in experiments under way or foreseen are predicted in supersymmetric unified theories. I describe this and other sources of measurable EDMs and I show how these…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression…
Machine learning of scalar molecular properties such as potential energy has enabled widespread applications. However, there are relatively few machine learning models targeting directional properties, including permanent and transition…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
We propose a very sensitive method for measuring the electric dipole moment of the electron using polar molecules embedded in a cryogenic solid matrix of inert-gas atoms. The polar molecules can be oriented in the $\hat{\rm{z}}$ direction…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
The mean-field dynamics of a molecule with an induced dipole moment (e.g., a homonuclear diatomic molecule) in a deterministic and a stochastic (fluctuating) electric field is solved to obtain the decoherence properties of the system. The…
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the…
The most sensitive measurements of the electron electric dipole moment d_e have previously been made using heavy atoms. Heavy polar molecules offer a greater sensitivity to d_e because the interaction energy to be measured is typically 10^3…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…