ALL libraries (COBIB.SI union bibliographic/catalogue database)
13.
Structure and vibrational dynamics of hydrogen bond in hydrogenbissulfate anion in the gas phase and in the solid state : a computational study
Stare, Katarina ; Stare, Jernej, 1973- ; Mavri, Janez
Nature of a short hydrogen bond in hydrogenbissulfate ion was studied by quantum-chemical methods. Isolated triple charged anion is predicted to be unstable on the Hartree-Fock and Density Functional ...Theory levels using Pople basis sets with the exception of some small-size basis sets. For stable structures the predicted metric parameters are in poor agreement with the experiment and vary significantly with the basis set, indicating insufficient level of theory. The same is true for the calculated frequencies, in particular for the OH stretching fundamental that seems to be too high. Inclusion of the crystal field effects by imposing the periodicity in conjunction with the plane wave basis sets improves agreement with the neutrondiffraction data considerably. Exception is the OH distance that was predicted to be too short. By quantization of the OH coordinate an almost perfect agreement with the experimental OH was found. Besides, quantization ofthe OH coordinate shifts the calculated vibrational frequency toward the experimental center of the broad OH stretching infrared absorption. Perspectives for application and extensions of presented methodology for vibrational spectroscopy and (bio)catalysis are given.
It was not necessary to add the material to the shelf.
Bibliographic material was successfully added on shelf.
Adding bibliographical material on shelf was not successful.
Material is already on the shelf.
Permalink
URL:
Impact factor
Access to the JCR database is permitted only to users from Slovenia. Your current IP address is not on the list of IP addresses with access permission, and authentication with the relevant AAI accout is required.
Year
Impact factor
Edition
Category
Classification
JCR
SNIP
JCR
SNIP
JCR
SNIP
JCR
SNIP
Select the library membership card:
DRS,
in which the journal is indexed
Database name
Field
Year
Links to authors' personal bibliographies
Links to information on researchers in the SICRIS system
Subject headings in COBISS General List of Subject Headings
Select pickup location
The material from the parent unit is free. If the material is delivered to the pickup location from another unit, the library may charge you for this service.
