[BOOK][B] Noble gas chemistry: structure, bonding, and gas-phase chemistry
F Grandinetti - 2018 - books.google.com
Authored by one of the world's leading experts in the chemistry of lighter noble gases, this
comprehensive monograph fills the need for an up-to-date review of the diverse …
comprehensive monograph fills the need for an up-to-date review of the diverse …
Modelling interactions of cationic dimers in He droplets: Microsolvation trends in He n K 2+ clusters
N Alharzali, R Rodríguez-Segundo… - Physical Chemistry …, 2021 - pubs.rsc.org
We report the results of a detailed theoretical investigation of small K2+-doped He clusters.
The structural characteristics and stabilities of such cations are determined from ab initio …
The structural characteristics and stabilities of such cations are determined from ab initio …
Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character
The complexes of helium with nearly 30 neutral molecules (M) were investigated by various
techniques of bonding analysis and symmetry‐adapted perturbation theory (SAPT). The …
techniques of bonding analysis and symmetry‐adapted perturbation theory (SAPT). The …
Diffusion Monte Carlo in internal coordinates
AS Petit, AB McCoy - The Journal of Physical Chemistry A, 2013 - ACS Publications
An internal coordinate extension of diffusion Monte Carlo (DMC) is described as a first step
toward a generalized reduced-dimensional DMC approach. The method places no …
toward a generalized reduced-dimensional DMC approach. The method places no …
Energetics and Solvation Structure of a Dihalogen Dopant (I2) in 4He Clusters
The energetics and structure of small He N I2 clusters are analyzed as the size of the system
changes, with N up to 38. The full interaction between the I2 molecule and the He atoms is …
changes, with N up to 38. The full interaction between the I2 molecule and the He atoms is …
Renormalization of the rotational constants of an ammonia molecule seeded into a 4He droplet
The solvation dynamics of an ammonia molecule seeded into a droplet of 4He containing
N= 1–254He atoms are studied using the diffusion Monte Carlo method. Excited states are …
N= 1–254He atoms are studied using the diffusion Monte Carlo method. Excited states are …
Path Integral Studies of the Rotations of Methane and Its Heavier Isotopomers in 4He Nanoclusters
ND Markovskiy, CH Mak - The Journal of Physical Chemistry A, 2009 - ACS Publications
Path integral Monte Carlo simulations have been carried out to study the rotations of a
methane molecule and its heavier isotopomers inside a small cluster of 4He atoms at 0.3 K …
methane molecule and its heavier isotopomers inside a small cluster of 4He atoms at 0.3 K …
Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO–4 He N complex, N= 1… 10
The diffusion Monte Carlo (DMC) method is a widely used algorithm for computing both
ground and excited states of many-particle systems; for states without nodes the algorithm is …
ground and excited states of many-particle systems; for states without nodes the algorithm is …
Computation of nodal surfaces in fixed-node diffusion Monte Carlo calculations using a genetic algorithm
The fixed-node diffusion Monte Carlo (DMC) algorithm is a powerful way of computing
excited state energies in a remarkably diverse number of contexts in quantum chemistry and …
excited state energies in a remarkably diverse number of contexts in quantum chemistry and …
Experimental and theoretical investigations of rotational energy transfer in HBr+ He collisions
Rotational relaxation rates for HBr (v= 1) colliding with helium atoms at room temperature
have been measured using a time-resolved optical− optical double resonance technique …
have been measured using a time-resolved optical− optical double resonance technique …