The Journal of Chemical Physics
Articles in this Issue
The energy denominator effect in lambda-doubling
Lambda-doubling is the lifting of the degeneracy of a pair of rotational levels of opposite e/f-symmetry, which is caused by their interaction with rotational levels of an energetically remote electro...
Vibrations and the passage through a diabolic point in the anthracene dimer
Conical intersections (CIs), or diabolic points, play a critical role in fast electronic energy relaxation in aromatic molecules and their aggregates. While it is recognized that vibronic coupling dri...
Activation and conversion of unsaturated aldehydes by H atoms in the interstellar medium: A laboratory study on crotonaldehyde
Crotonaldehyde (CH3CHCHCHO) belongs to the alkenal family, a class of organic compounds thought to play a key role in the prebiotic synthesis of amino acids and sugars. In extraterrestrial environment...
Prompt and delayed dissociation dynamics of dicationic HCN induced by electron impact
We investigate the dissociation pathways of doubly ionized hydrogen cyanide (HCN2+) produced via 1.0 keV electron beam impact. Using a coincidence ion imaging spectrometer, we identify two distinct di...
Potential energy surfaces of bound and metastable electron-attached states of N2O characterized by a joint experimental and theoretical study
We report a combined experimental and theoretical investigation of electron scattering from nitrous oxide (N2O). Experimental two-dimensional electron energy loss spectra (EELS) provide information ab...
Exact anisotropic properties of hard spheres in narrow cylindrical confinement
We investigate a quasi-one-dimensional (Q1D) system of hard spheres confined within a cylindrical pore so narrow that only nearest-neighbor interactions occur. By mapping this Q1D system onto a one-di...
Quantification of ultrafast nonlinear photothermal and photoacoustic effects in molecular thin films via time-domain Brillouin scattering
Improving the efficiency of photothermal (PT) therapies and photoacoustic (PA) imaging at the microscopic scale hinges on developing multiphoton-absorbing photothermal molecules or contrast agents tha...
First-principles stochastic Schrödinger dynamics of photoinduced charge separation: Full quantum evolution in ZnPc–F8ZnPc aggregates
The photoinduced charge separation in donor–acceptor materials is key to improving organic solar cell efficiency. However, it is complex due to the interplay of electronic excited states, molecular vi...
How excitation wavelength affects excited state dynamics in <i>o</i>-nitrophenol: A theoretical perspective
The excited-state dynamics of o-nitrophenol have been explored using trajectory surface hopping nonadiabatic dynamics combined with floating occupation molecular orbital complete active space configur...
Electron attachment to complexes of polyaromatic hydrocarbons with O2 and CO2
Clusters of polycyclic aromatic hydrocarbons (PAHs) doped with guest molecules represent a suitable model system for interstellar dust grains. Here, we investigate the electron-induced chemistry in ag...
Renormalization of states and quasiparticles in many-body downfolding
We explore the principles of many-body Hamiltonian complexity reduction via downfolding on an effective low-dimensional representation. We show that the renormalization factor provides a unique measur...
An extended semiclassical initial value representation approach to IR spectroscopy
Recently—Lanzi et al., J. Chem. Phys. 160, 214107 (2024)—we introduced a time averaged approach to infrared (IR) spectroscopy. The pivotal advance in that paper was represented by the possibility to g...
Molecularly informed field-theoretic models of confined fluids
Complex fluids in confined geometries are found in numerous applications, including membranes, lubricants, and microelectronics. However, current computational approaches for studying these systems ha...
Queuing theory-based predictions of ion mobility shifts via vapor clustering at arbitrary field strength
Advanced ion mobility-based separation techniques involve the measurement of gas-phase ion mobilities at high, varying electric field strengths in the presence of both a bath gas and condensable vapor...
Ultradense sphere packings derived from disordered stealthy hyperuniform ground states
Disordered stealthy hyperuniform (SHU) packings are an emerging class of exotic amorphous two-phase materials endowed with novel optical, transport, chemical, and mechanical properties. Such packings...
The optical potential for Ne*(3P2,0) + CO chemi-ionization reactions: Nature of the intermolecular forces and selective formation of CO+ in ground (2Σ) and excited (2Π) electronic states
Ionization processes, promoted by the collisions of CO molecule with noble gas atoms electronically excited in a metastable state, as Ne*, are known as chemi-ionization (CHEMI) reactions. CHEMI reacti...
Molecule effect in inner shell sequential double ionization
We present a theoretical framework for the angular distribution of the two emitted photoelectrons in sequential inner shell two-photon double ionization (TPDI) of uniformly distributed molecules. As a...
Surface structures of Au and Rh deposited on O-pre-adsorbed Cu(110)
We have studied the structures of Au and Rh deposited on (2 × 1)O–Cu(110) and c(6 × 2)O–Cu(110) surfaces with varied surface probe techniques and modeling based on density functional theory. On either...
Theoretical study of the breakdown of the Born–Oppenheimer approximation in the Cl(2 <i>P</i> ) + D2 ( <i>v</i> = 0, <i>j</i> = 0 and 1) → DCl + D reaction
In this study, we have employed the time-independent close-coupling method for comprehensive calculation of the state-to-state cross sections for the Cl(2P) + D2(v = 0, j = 0 and 1) reaction, includin...
Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculations
An implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths and ground state analytical gradients is presented. The essential four-index electron repulsion i...
A scalable machine learning multi-local regression framework for potential energy surface fitting across diverse chemical landscapes
The accurate characterization of the potential energy surface (PES) is fundamental to understanding molecular structures and chemical reaction mechanisms. Traditional approaches, such as ab initio cal...
The microscopic dynamics in matrine–fatty acids mixtures: A key to understanding the formation and properties of deep eutectic solvents
Deep eutectic solvents (DESs) have extensive applications in metal processing, organic reaction and extraction, and other fields due to their advantages of facile preparation, environmental compatibil...
Relativistic definitions of atoms in molecules with the modified Dirac equation
In quantum chemistry, the region associated with atoms in molecules (AIMs) is determined using the basin definition through the action integral of the total Lagrangian density. This can be associated...
Unified ring polymer molecular dynamics rate calculations for reactions with separable and non-separable reactants
The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used...
A fluctuation theory of liquid-phase solutions: Shear viscosity
Accurately describing liquids and their mixtures beyond equilibrium remains a significant challenge in modern chemical physics and physical chemistry, especially regarding the calculation of transport...