Gadolinium (Gd) Oxide, Carbide, and Carbonyl Cation Bond Energies and Evaluation of the Gd + O → GdO++ e–Chemi-Ionization Reaction Enthalpy

2016 ◽  
Vol 120 (43) ◽  
pp. 8550-8563 ◽  
Author(s):  
Maria Demireva ◽  
JungSoo Kim ◽  
P. B. Armentrout
Keyword(s):  
Bond Energies ◽  
Reaction Enthalpy ◽  
Ionization Reaction

Evaluation of the Pr + O → PrO+ + e− chemi-ionization reaction enthalpy and praseodymium oxide, carbide, dioxide, and carbonyl cation bond energies

2021 ◽  
Vol 23 (4) ◽  
pp. 2938-2952
Author(s):  
Maryam Ghiassee ◽  
Brandon C. Stevenson ◽  
P. B. Armentrout
Keyword(s):  
Cross Sections ◽  
Ion Beam ◽  
Bond Energies ◽  
Reaction Enthalpy ◽  
Praseodymium Oxide ◽  
Guided Ion Beam ◽  
Ionization Reaction ◽  
Lanthanide Metal ◽  
Energy Dependent ◽  
Dependent Product

Guided ion beam tandem mass spectrometry was used to measure the kinetic energy dependent product ion cross sections for reactions of the lanthanide metal praseodymium cation (Pr+) with O2, CO2, and CO and reactions of PrO+ with CO, O2, and Xe.

scholarly journals A big data approach to the ultra-fast prediction of DFT-calculated bond energies

2013 ◽  
Vol 5 (1) ◽  
Author(s):  
Xiaohui Qu ◽  
Diogo ARS Latino ◽  
Joao Aires-de-Sousa
Keyword(s):  
Big Data ◽  
Bond Energies ◽  
Fast Prediction

The chemistry of aliphatic unconjugated nitramines. II. Intramolecular properties and crystal packing

1969 ◽  
Vol 22 (12) ◽  
pp. 2505 ◽  
Author(s):  
J Stals
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Dipole Moments ◽  
Molecular Crystals ◽  
Bond Orders ◽  
Bond Energies ◽  
Electric Dipole Moments ◽  
Charge Distributions ◽  
Hydrogen Bonding Interactions ◽  
Vb Structures

The VESCF(BJ)-MO electric dipole moments, molecular ionization potentials, electronic bond energies, charge distributions, and bond orders for nitramide, N-methylnitramine, and s- and as-N,N- dimethylnitramines are reported. The packing of nitramide, RDX, and HNX in their molecular crystals is rationalized in terms of electrostatic and hydrogen-bonding interactions. Simple VB structures do not readily predict their calculated MO charge distributions and bond orders.

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