scholarly journals 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 ◽  
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

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

2005 ◽  
Vol 401 (4-6) ◽  
pp. 385-392 ◽  
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

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

2019 ◽  
Vol 21 (15) ◽  
pp. 7953-7964 ◽  
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.

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

2009 ◽  
Vol 356 (1-3) ◽  
pp. 14-24 ◽  
Author(s):  
Wim Klopper ◽  
Branko Ruscic ◽  
David P. Tew ◽  
Florian A. Bischoff ◽  
Sandra Wolfsegger
Keyword(s):  
Perturbation Theory ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Explicitly Correlated ◽  
Coupled Cluster Calculations
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