相关论文: Calculating vibrational spectra of molecules using…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Resonant vibrational-excitation cross sections and rate constants for electron scattering by molecular oxygen are presented. Transitions between all 42 vibrational levels of O$_2(\textrm{X}\ ^3\Sigma_g^- $) are considered. Molecular…
From the semi-empirical formalisms of Bohr-Mottelson, a new model, based on the effect of beta- and gamma- head energies and the variable moment of inertia, was developed to calculate the ground state rotational band of almost all deformed…
We present the first variational calculation of a hot temperature ab initio line list for the CH$_3$ radical. It is based on a high level ab initio potential energy surface and dipole moment surface of CH$_3$ in the ground electronic state.…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with strong coupling and fluxionality. In this…
While linear molecules in their vibrational ground state cannot carry angular momentum around their symmetry axis, the presence of vibrational excitations can induce deformations away from linearity and therefore also allow angular momentum…
We measure molecular vibrations with femtometer precision using time-resolved x-ray absorption spectroscopy. For a demonstration, a Raman process excites the A$_{1g}$ mode in gas-phase SF$_6$ molecules with an amplitude of $\approx50$ fm,…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (covariance) with respect to molecular rotation. If the…
We demonstrate a new spectroscopic method for studying electronic transitions in molecules with extremely broad range of angular momentum. We employ an optical centrifuge to create narrow rotational wave packets in the ground electronic…
The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that…
We present a generalized equations-of-motion method that efficiently calculates energy spectra and matrix elements for algebraic models. The method is applied to a 5-dimensional quartic oscillator that exhibits a quantum phase transition…
Vibrational spectroscopy is a ubiquitous technology that derives the species, constituents, and morphology of an object from its natural vibrations. However, the vibrational spectra of mesoscopic particles - including most biological cells…
A simple algorithm and a computational program to numerically compute the electric field gradient and the concomitant quadrupolar nuclear splitting is developed for an arbitrary ionic crystal. The calculations are performed using a point…
We have focused and decelerated benzonitrile (C$_7$H$_5$N) molecules from a molecular beam, using an array of time-varying inhomogeneous electric fields in alternating gradient configuration. Benzonitrile is prototypical for large…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…