Quantum chemical investigations on molecular clusters
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 …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
The combined fragmentation and systematic molecular fragmentation methods
MA Collins, MW Cvitkovic… - Accounts of chemical …, 2014 - ACS Publications
Conspectus Chemistry, particularly organic chemistry, is mostly concerned with functional
groups: amines, amides, alcohols, ketones, and so forth. This is because the reactivity of …
groups: amines, amides, alcohols, ketones, and so forth. This is because the reactivity of …
Determining the stereo configuration of carbonyl sulfide dimers using Coulomb-explosion imaging
A four-body coincident measurement of carbonyl sulfide dimers is conducted using a
femtosecond laser-induced Coulomb explosion. Sequential and concerted processes that …
femtosecond laser-induced Coulomb explosion. Sequential and concerted processes that …
[HTML][HTML] Theory vs. experiment for molecular clusters: Spectra of OCS trimers and tetramers
All singly substituted 13 C, 18 O, and 34 S isotopomers of the previously known OCS trimer
are observed in natural abundance in a broad-band spectrum measured with a chirped …
are observed in natural abundance in a broad-band spectrum measured with a chirped …
Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level
In spite of the recent advents in parallel algorithms and computer hardware, high-level
calculation of vibrational spectra of large molecules is still an uphill task. To overcome this …
calculation of vibrational spectra of large molecules is still an uphill task. To overcome this …
[HTML][HTML] Observation of the elusive “oxygen-in” OCS dimer
I Miller, T Faulkner, J Saunier, PL Raston - The Journal of Chemical …, 2020 - pubs.aip.org
The carbonyl sulfide (OCS) dimer serves as a prototype system for studying intermolecular
forces between nonsymmetrical linear polyatomic molecules. Here, we performed a laser …
forces between nonsymmetrical linear polyatomic molecules. Here, we performed a laser …
First infrared investigations of OCS–H2O, OCS–(H2O) 2, and (OCS) 2–H2O complexes isolated in solid neon: Highlighting the presence of two isomers for OCS–H2O
P Soulard, B Madebene, B Tremblay - The Journal of Chemical …, 2017 - pubs.aip.org
For the first time, complexes involving carbonyl sulfide (OCS) and water molecules are
studied by FTIR in solid neon. Many new absorption bands close to the known fundamental …
studied by FTIR in solid neon. Many new absorption bands close to the known fundamental …
Understanding Packing Patterns in Crystals by Analysis of Small Aggregates: A Case Study of CS2
The molecular electrostatic potential (MESP) of the CS2 molecule, in conjunction with the
cluster building algorithm, is utilized for generating trial geometries of medium-sized (CS2) n …
cluster building algorithm, is utilized for generating trial geometries of medium-sized (CS2) n …
Development and testing of an algorithm for efficient MP2/CCSD (T) energy estimation of molecular clusters with the 2–body approach
This work reports the development and testing of an automated algorithm for estimating the
energies of weakly bound molecular clusters employing correlated theory. Firstly, the …
energies of weakly bound molecular clusters employing correlated theory. Firstly, the …
Electrostatics and tailoring for aggregation of small linear molecules: An ab initio study
Features of the molecular electrostatic potential (MESP) for three linear triatomic molecules,
viz., CO 2, CS 2 and OCS are utilized for a comparative study of their aggregation into small …
viz., CO 2, CS 2 and OCS are utilized for a comparative study of their aggregation into small …