Actinyl cation–cation interactions in the gas phase: an accurate thermochemical study

Rulin Feng; Eric D. Glendening; Kirk A. Peterson

doi:10.1039/c9cp00760a

Actinyl cation–cation interactions in the gas phase: an accurate thermochemical study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00760a ◽

2019 ◽

Vol 21 (15) ◽

pp. 7953-7964 ◽

Cited By ~ 9

Author(s):

Rulin Feng ◽

Eric D. Glendening ◽

Kirk A. Peterson

Keyword(s):

Gas Phase ◽

Coupled Cluster ◽

Thermochemical Study ◽

Condensed Phases ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Accurate coupled cluster calculations of actinyl cation–cation interactions suggest significant gas phase kinetic stabilities that correlate well with known species in condensed phases.

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Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Chemical Physics Letters ◽

10.1016/j.cplett.2004.11.082 ◽

2005 ◽

Vol 401 (4-6) ◽

pp. 385-392 ◽

Cited By ~ 72

Author(s):

Jacob Kongsted ◽

Thomas Bondo Pedersen ◽

Mikkel Strange ◽

Anders Osted ◽

Aage E. Hansen ◽

...

Keyword(s):

Gas Phase ◽

Propylene Oxide ◽

Optical Rotation ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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C–H Bond Activation by the Excited Zinc Atom: Gas-Phase Formation of Methylzinc Hydride (HZnCH3) Based on Multireference Second-Order Perturbation Theory and Coupled Cluster Calculations

ACS Omega ◽

10.1021/acsomega.1c04531 ◽

2021 ◽

Vol 6 (37) ◽

pp. 24280-24288

Author(s):

Jerzy Moc

Keyword(s):

Perturbation Theory ◽

Gas Phase ◽

Phase Formation ◽

Bond Activation ◽

Order Perturbation ◽

Zinc Atom ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Second Order Perturbation Theory

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A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of uracil from gas-phase electron diffraction data and coupled-cluster calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.07.014 ◽

2013 ◽

Vol 1050 ◽

pp. 114-121 ◽

Cited By ~ 32

Author(s):

Natalja Vogt ◽

Leonid S. Khaikin ◽

Olga E. Grikina ◽

Anatolii N. Rykov

Keyword(s):

Molecular Structure ◽

Gas Phase ◽

Equilibrium Structure ◽

Electron Diffraction Data ◽

Coupled Cluster ◽

Theoretical Methods ◽

Benchmark Study ◽

Cluster Calculations ◽

Gas Phase Electron Diffraction ◽

Coupled Cluster Calculations

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The equilibrium molecular structure of 3-methyl-4-nitro- and 4-methyl-3-nitrofuroxans by gas-phase electron diffraction and coupled cluster calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128856 ◽

2020 ◽

Vol 1222 ◽

pp. 128856 ◽

Cited By ~ 1

Author(s):

A.V. Belyakov ◽

A.A. Oskorbin ◽

V.A. Losev ◽

A.N. Rykov ◽

I.F. Shishkov ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Gas Phase ◽

Coupled Cluster ◽

Cluster Calculations ◽

Equilibrium Molecular Structure ◽

Gas Phase Electron Diffraction ◽

Coupled Cluster Calculations

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Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 2

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

The Journal of Chemical Physics ◽

10.1063/5.0037090 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044110

Author(s):

Valay Agarawal ◽

Samrendra Roy ◽

Anish Chakraborty ◽

Rahul Maitra

Keyword(s):

Nonlinear Dynamics ◽

Machine Learning ◽

Supervised Machine Learning ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

Physical Review A ◽

10.1103/physreva.72.052506 ◽

2005 ◽

Vol 72 (5) ◽

Cited By ~ 27

Author(s):

Timo Fleig

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Spin Orbit ◽

Group 13 ◽

Cluster Calculations ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Coupled Cluster Calculations

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Explicitly Correlated Coupled Cluster Calculations for the Benzenium Ion (C6H7+) and Its Complexes with Ne and Ar

The Journal of Physical Chemistry A ◽

10.1021/jp207905t ◽

2011 ◽

Vol 115 (46) ◽

pp. 13664-13672 ◽

Cited By ~ 12

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Ab initio coupled-cluster calculations of isotropic hyperfine splitting in some diatomic hydrides

The Journal of Physical Chemistry ◽

10.1021/j100378a025 ◽

1990 ◽

Vol 94 (15) ◽

pp. 5734-5740 ◽

Cited By ~ 18

Author(s):

Ian. Carmichael

Keyword(s):

Ab Initio ◽

Hyperfine Splitting ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01013-6 ◽

1998 ◽

Vol 296 (1-2) ◽

pp. 117-124 ◽

Cited By ~ 46

Author(s):

Jürgen Gauss ◽

Ove Christiansen ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Frequency Dependent ◽

Cluster Calculations ◽

Triple Excitation ◽

Coupled Cluster Calculations

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