Indium(iii) hydration in aqueous solutions of perchlorate, nitrate and sulfate. Raman and infrared spectroscopic studies and ab-initio molecular orbital calculations of indium(iii)–water clusters

2004 ◽  
Vol 6 (22) ◽  
pp. 5145-5155 ◽  
Author(s):  
Wolfram W. Rudolph ◽  
Dieter Fischer ◽  
Madelaine R. Tomney ◽  
Cory C. Pye
Keyword(s):  
Aqueous Solutions ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Water Clusters ◽  
Spectroscopic Studies ◽  
Molecular Orbital Calculations ◽  
Infrared Spectroscopic

Photoelectron Spectroscopic Studies of Some Substituted Borotrans

1987 ◽  
Vol 40 (5) ◽  
pp. 803 ◽  
Author(s):  
JB Peel ◽  
RG Rothwell ◽  
DX Wang
Keyword(s):  
Thermal Decomposition ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Spectroscopic Studies ◽  
Photoelectron Spectra ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Phase Measurements ◽  
Dative Bond

The HeI photoelectron spectra of a series of borotrans have been measured. Ab initio molecular orbital calculations using minimum basis sets were performed on the six molecules in this study, by using geometries based on the known structure of the parent borotran, a tricyclic system containing a relatively short B←N dative bond. Temperatures up to 312� were required for the gas-phase measurements and considerable thermal decomposition was observed in two cases. The lowest-energy photoelectron bands are assigned to combinations of oxygen orbitals of the BO3 unit, but the B←N bonding electrons cannot be accurately located in the spectra.

Structure of 1-naphthol–water clusters in the S1 state studied by UV–IR fluorescence dip spectroscopy and ab initio molecular orbital calculations

2013 ◽  
Vol 557 ◽  
pp. 19-25 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Ruriko Yoshino ◽  
Shun-ichi Ishiuchi ◽  
Kenro Hashimoto ◽  
Mitsuhiko Miyazaki ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Water Clusters ◽  
Molecular Orbital Calculations

Structure of 1-Naphthol−Water Clusters Studied by IR Dip Spectroscopy and Ab Initio Molecular Orbital Calculations

1998 ◽  
Vol 102 (31) ◽  
pp. 6227-6233 ◽  
Author(s):  
Ruriko Yoshino ◽  
Kenro Hashimoto ◽  
Takuichiro Omi ◽  
Shun-ichi Ishiuchi ◽  
Masaaki Fujii
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Water Clusters ◽  
Molecular Orbital Calculations

Ab initio molecular-orbital calculations for dodecahedral water clusters including rare-gas atoms

2003 ◽  
Vol 81 (1-2) ◽  
pp. 33-38 ◽  
Author(s):  
A Hori ◽  
T Hondoh
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Water Clusters ◽  
Chemical Shifts ◽  
Rare Gas ◽  
Molecular Orbital Calculations ◽  
Rare Gas Atoms ◽  
In The Beginning ◽  
Cohesive Energies ◽  
First Time

Dodecahedral water clusters including rare-gas atoms and molecules are considered to play an important role in the beginning of the formation of gas hydrates in solutions. To investigate their stability, ab initio molecular-orbital calculations were performed at the MP2/6-311G(d,p)//HF/6-311G(d,p) level. In He, Ne, Ar, and Kr, the cohesive energies of the 12-hedral water clusters including each rare-gas atom were negative, whereas in Xe they were positive. Neon in the dodecahedral cluster was almost as stable as Ar and Kr in the dodecahedral clusters; the latter two are known as clathrate-forming gases. This suggests the probability of the existence of Ne clathrate hydrate, which is generally considered to be impossible. The chemical shifts of Xe incorporated in polyhedral water clusters were computed for the first time. The computed values qualitatively agree with the experimental results. PACS Nos.: 31.15Ar, 31.15Md, 31.15Ne, 36.40Cg, 36.40Mr

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