Theoretical Study of CO and NO Vibrational Frequencies in Cu−Water Clusters and Implications for Cu-Exchanged Zeolites

1997 ◽  
Vol 101 (11) ◽  
pp. 1940-1949 ◽  
Author(s):  
R. Ramprasad ◽  
W. F. Schneider ◽  
K. C. Hass ◽  
J. B. Adams
Keyword(s):  
Theoretical Study ◽  
Water Clusters ◽  
Vibrational Frequencies

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

Theoretical study of the protolytic dissociation of HCl in water clusters

2001 ◽  
Vol 115 (1) ◽  
pp. 349-356 ◽  
Author(s):  
Anne Milet ◽  
Cezary Struniewicz ◽  
Robert Moszynski ◽  
Paul E. S. Wormer
Keyword(s):  
Theoretical Study ◽  
Water Clusters

A theoretical study of the ionic dissociation of HF, HCl, and H2S in water clusters

1996 ◽  
Vol 104 (18) ◽  
pp. 7081-7085 ◽  
Author(s):  
Chengteh Lee ◽  
Carlos Sosa ◽  
Marc Planas ◽  
Juan J. Novoa
Keyword(s):  
Theoretical Study ◽  
Water Clusters ◽  
Ionic Dissociation

scholarly journals Acid solvation versus dissociation at “stardust conditions”: Reaction sequence matters

2019 ◽  
Vol 5 (6) ◽  
pp. eaav8179 ◽  
Author(s):  
Devendra Mani ◽  
Ricardo Pérez de Tudela ◽  
Raffael Schwan ◽  
Nitish Pal ◽  
Saskia Körning ◽  
...  
Keyword(s):  
Molecular Evolution ◽  
Ir Spectroscopy ◽  
Theoretical Study ◽  
Water Clusters ◽  
Acid Dissociation ◽  
Reaction Sequence ◽  
Helium Nanodroplets ◽  
Interstellar Clouds ◽  
Ab Initio Simulations ◽  
Reaction Stoichiometry

Chemical reactions at ultralow temperatures are of fundamental importance to primordial molecular evolution as it occurs on icy mantles of dust nanoparticles or on ultracold water clusters in dense interstellar clouds. As we show, studying reactions in a stepwise manner in ultracold helium nanodroplets by mass-selective infrared (IR) spectroscopy provides an avenue to mimic these “stardust conditions” in the laboratory. In our joint experimental/theoretical study, in which we successively add H2O molecules to HCl, we disclose a unique IR fingerprint at 1337 cm−1 that heralds hydronium (H3O+) formation and, thus, acid dissociation generating solvated protons. In stark contrast, no reaction is observed when reversing the sequence by allowing HCl to interact with preformed small embryonic ice-like clusters. Our ab initio simulations demonstrate that not only reaction stoichiometry but also the reaction sequence needs to be explicitly considered to rationalize ultracold chemistry.

Hydrolysis of SO3 and ClONO2 in water clusters A combined experimental and theoretical study

1997 ◽  
Vol 93 (16) ◽  
pp. 2775-2779 ◽  
Author(s):  
E. V. Akhmatskaya ◽  
C. J. Apps ◽  
I. H. Hillier ◽  
A. J. Masters ◽  
I. J. Palmer ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Water Clusters ◽  
Hydrolysis Of
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