Theoretical study on the transformation mechanism between dipole-bound and valence-bound anion states of small uracil–water clusters and their photoelectron spectra

2009 ◽  
Vol 907 (1-3) ◽  
pp. 85-92 ◽  
Author(s):  
Haruki Motegi ◽  
Toshiyuki Takayanagi
Keyword(s):  
Theoretical Study ◽  
Water Clusters ◽  
Photoelectron Spectra ◽  
Transformation Mechanism

scholarly journals Probing RbBr solvation in freestanding sub-2 nm water clusters

2017 ◽  
Vol 19 (36) ◽  
pp. 25158-25167 ◽  
Author(s):  
Lauri Hautala ◽  
Kari Jänkälä ◽  
Mikko-Heikki Mikkelä ◽  
Paavo Turunen ◽  
Nønne L. Prisle ◽  
...  
Keyword(s):  
Water Clusters ◽  
Ion Pairing ◽  
Core Level ◽  
Photoelectron Spectra

Core level photoelectron spectra of freestanding sub-2 nm RbBr-water clusters reveals increased ion pairing beyond 2 mol kg−1 concentration.

Theoretical study of ultraviolet photoelectron spectra of carbonyl systems: CO,Cr(CO)6, and CO/Cu(100)

1997 ◽  
Vol 56 (12) ◽  
pp. 7716-7725 ◽  
Author(s):  
José Luis Pascual ◽  
Lars G. M. Pettersson ◽  
Hans Ågren
Keyword(s):  
Theoretical Study ◽  
Photoelectron Spectra

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.

An experimental and theoretical study of the valence shell photoelectron spectra of 2-bromothiophene and 3-bromothiophene

2001 ◽  
Vol 271 (3) ◽  
pp. 337-356 ◽  
Author(s):  
A.W. Potts ◽  
A.B. Trofimov ◽  
J. Schirmer ◽  
D.M.P. Holland ◽  
L. Karlsson
Keyword(s):  
Theoretical Study ◽  
Photoelectron Spectra ◽  
Valence Shell
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