相关论文: Effect of quantum nuclear motion on hydrogen bondi…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII…
The cooperative effect plays a significant role in understanding the intermolecular donor-acceptor interactions of hydrogen bonds (H-bonds, D-H...A). Herein, using the benchmark method of high-precision ab initio, the well-known cooperative…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…
If a deuterated molecule containing strong intramolecular hydrogen bonds is placed in a hydrogenated solvent it may preferentially exchange deuterium for hydrogen. This preference is due to the difference between the vibrational zero-point…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
A basic model of hydrogen bonds related to $\rm{H}_2\rm{O}$, which is adapted from the Jaynes--Cummings model, is suggested, and its different dynamic features are studied theoretically. In this model, the making and breaking of hydrogen…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order…
The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed…
During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structure. We found that the H-bond length keeps decreasing, while…
The absorption spectrum of the title compound in the spectral range of the Hydrogen-bonded OH-stretching vibration has been investigated using a five-dimensional gas phase model as well as a QM/MM classical molecular dynamics simulation in…
The space of quantum Hamiltonians has a natural partition in classes of operators that can be adiabatically deformed into each other. We consider parametric families of Hamiltonians acting on a bi-partite quantum state-space. When the…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
Based on an accurate first principles description of the energetics in H-bonded KDP, we conduct a first study of nuclear quantum effects and of the changes brought about by deuteration. Cluster tunneling involving also heavy ions is…
We study the effects of finite proton mass on the energy levels of hydrogen atoms moving transverse to a superstrong magnetic field $B$ with generalized pseudomomentum $K_\perp$. Field strengths of order $B\sim 10^{12}$ Gauss are typically…
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended systems is particularly difficult because they tend to have…
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…