The Journal of Chemical Physics
Articles in this Issue
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach
We present a semiclassical method for calculating the positions and widths of tunneling resonances in multi-dimensional systems with a potential energy barrier. The treatment is applicable to arbitrar...
Dynamics of sterically hindered F− + <i>i</i>-C3H7Cl reaction: An enhancement of indirect mechanisms
It is essential but difficult to monitor the underlying atomistic mechanisms for the competitive nucleophilic substitution (SN2) and base-induced elimination (E2) reactions. Especially, the dynamic ch...
Imaging the photochemistry of cyclobutanone using ultrafast electron diffraction: Experimental results
We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at λ = 200 nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our investigation complement...
The trimer paradox: The effect of stiff constraints on equilibrium distributions in overdamped dynamics
We reconsider the classical problem of a freely joined chain of Brownian particles connected by elastic springs and study its conformational probability distribution function in the overdamped regime...
A frequency-domain approach to molecular photoionization via driven Schrödinger equation
This work extends the formalism introduced in a previous publication [T. Marx and S. I. Bokarev, Phys. Rev. A 106, 032806 (2022)] and provides a comprehensive framework for predicting molecular photoe...
Photoelectron imaging spectroscopy of Ag3− in the S0 and S1 states
We explore laboratory-frame photoelectron angular distributions (LF-PADs) originating from the outermost two orbitals, σu [the highest occupied molecular orbital (HOMO)] and σg (HOMO−1), of the silver...
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ans...
The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity
Diffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental impact o...
Overcoming experimental obstacles in two-dimensional spectroscopy of a single molecule
Two-dimensional electronic spectroscopy provides information on coupling and energy transfer between excited states on ultrafast timescales. Only recently, incoherent fluorescence detection has made i...