Quantum chemical investigations on molecular clusters

SR Gadre, SD Yeole, N Sahu - Chemical reviews, 2014 - ACS Publications
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

Interstellar anions: the role of quantum chemistry

RC Fortenberry - The Journal of Physical Chemistry A, 2015 - ACS Publications
Six anions have been conclusively detected in the interstellar medium (ISM). They all arrived
within a five-year window ending five years ago. Why have no new anions been detected? It …

Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

J Wilhelm, J VandeVondele… - Angewandte Chemie …, 2019 - Wiley Online Library
The structure of the hydrated electron is a matter of debate as it evades direct experimental
observation owing to the short life time and low concentrations of the species. Herein, the …

On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions

GP Paran, C Utku, TC Jagau - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
We investigate the capability of several variants of the second-order approximate coupled-
cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound …

The quantum chemistry of loosely‐bound electrons

JM Herbert - Reviews in Computational Chemistry Volume 28, 2015 - Wiley Online Library
This chapter discusses excited electronic states of anions that possess enough energy to
access an electronic continuum, or in other words, excited states where the excitation …

Existence of a Correlation Bound s-Type Anion State of C60

VK Voora, LS Cederbaum… - The journal of physical …, 2013 - ACS Publications
It is established using high-level electronic structure calculations that C60 has an s-type
correlation-bound anion state with an electron binding energy of about 120 meV …

[HTML][HTML] Theoretical approaches for treating non-valence correlation-bound anions

VK Voora, A Kairalapova, T Sommerfeld… - The Journal of …, 2017 - pubs.aip.org
In this work, we use a model (H 2 O) 4 cluster, the bent CO 2 molecule, and
tetracyanoethylene as systems to explore the applicability of various electronic structure …

Single-Pole Polarization Models: Rapid Evaluation of Electron Affinities of Solvated-Electron and Superatomic Molecular Anionic States

R Tyagi, VK Voora - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
We propose a single-parameter effective one-particle potential, termed the single-pole
exchange-correlation (1p-XC), to rapidly evaluate electron affinities (EAs) of nonvalence …

Observation and ultrafast dynamics of a nonvalence correlation-bound state of an anion

JN Bull, JRR Verlet - Science Advances, 2017 - science.org
Nonvalence states of molecular anions play key roles in processes, such as electron
mobility, in rare-gas liquids, radiation-induced damage to DNA, and the formation of anions …

Nonvalence correlation-bound anion states of spherical fullerenes

VK Voora, KD Jordan - Nano letters, 2014 - ACS Publications
We present a one-electron model Hamiltonian for characterizing nonvalence correlation-
bound anion states of fullerene molecules. These states are the finite system analogs of …