Heat of Formation for the Benzoyl Cation by Photoionization Mass Spectrometry

2009 ◽  
Vol 15 (2) ◽  
pp. 183-188 ◽  
Author(s):  
John C. Traeger
Keyword(s):  
Mass Spectrometry ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heat Of Formation ◽  
Experimental Results ◽  
Photoionization Mass Spectrometry ◽  
Dissociative Photoionization ◽  
High Level

Dissociative photoionization mass spectrometry has been used to measure the PhCO+ appearance energies for several benzoyl compounds. Based on these threshold measurements, an experimental 298 K heat of formation of 738.8 ± 3.3 kJ mol−1 is obtained for the benzoyl cation. The experimental results are supported by high-level ab initio calculations.

scholarly journals Dipole-dipole polarizability of the cadmium -=SUP=-1-=/SUP=-S-=SUB=-0-=/SUB=- state revisited -=SUP=-*-=/SUP=-

2021 ◽  
Vol 129 (12) ◽  
pp. 1483
Author(s):  
Uwe Hohm
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Oscillator Strength ◽  
Quantum Chemical ◽  
Experimental Results ◽  
Dipole Polarizability ◽  
Static Polarizability ◽  
Dipole Oscillator ◽  
High Level ◽  
Strength Distributions

Experimental results and high-level quantum chemical ab initio calculations of the static polarizability α=α(ω=0)) of the cadmium 1S0 state are still in marked disagreement. Here we analyze this discrepancy by using experimentally determined dipole oscillator strength distributions (DOSD). It will be shown that within this procedure the experimentally determined static polarizability α0 will shift from 49.7± 1.6 au to considerably lower values. We now conclude an experimentally determined polarizability of α0 = 47.5 ± 2.0 au in much better agreement with the latest calculations of α0~ 46 au. Keywords: cadmium, polarizability, DOSD

scholarly journals Coupled nuclear-electronic dynamics in photoionization of H2

2019 ◽  
Vol 205 ◽  
pp. 06004
Author(s):  
Laura Cattaneo ◽  
Jannie Vos ◽  
Roger Yulio Bello ◽  
Alicia Palacios ◽  
Sebastian Heuser ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Experimental Results ◽  
Nuclear Motion ◽  
Dissociative Photoionization ◽  
Electronic Dynamics ◽  
Autoionizing States

In this study we investigate the dissociative photoionization of molecular hydrogen H2, addressing the influence of autoionizing states and nuclear motion on the photoelectron dynamics. Experimental results are compared with ab initio calculations.

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

2016 ◽  
Vol 18 (4) ◽  
pp. 2548-2563 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Jan-Michael Mewes ◽  
Andreas Dreuw ◽  
Felix Plasser
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Phenylene Vinylene ◽  
High Level ◽  
Quantum Chemical Computations

Exciton analyses of high-level quantum-chemical computations for poly(paraphenylene vinylene) reveal the nature of the excitonic bands in PPV oligomers.

The addition of methanol to Criegee intermediates

2019 ◽  
Vol 21 (32) ◽  
pp. 17760-17771 ◽  
Author(s):  
Gustavo J. R. Aroeira ◽  
Adam S. Abbott ◽  
Sarah N. Elliott ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Experimental Results ◽  
Kinetic Rate ◽  
Criegee Intermediates ◽  
Kinetic Rate Constants ◽  
High Level

High level ab initio methods are employed to study the addition of methanol to the simplest Criegee intermediates and its methylated analogue. Kinetic rate constants over a range of temperatures are computed and compared to experimental results.

scholarly journals Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations

2008 ◽  
Vol 346 (1-3) ◽  
pp. 237-246 ◽  
Author(s):  
Mirjana Mladenović ◽  
Marius Lewerenz ◽  
Geraldine Cilpa ◽  
Pavel Rosmus ◽  
Gilberte Chambaud
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
High Level
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