Linked Life Data

20690628

Source:http://linkedlifedata.com/resource/pubmed/id/20690628

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
34
pubmed:dateCreated
2010-8-27
pubmed:abstractText
Geometry parameters, frequencies, heats of formation, and bond dissociation energies are predicted for the simple alkaline earth (Be, Mg and Ca) fluorides, chlorides, oxides, and hydroxides at the coupled cluster theory [CCSD(T)] level including core-valence correlation with the aug-cc-pwCVnZ basis sets up to n = 5 in some cases. Additional corrections (scalar relativistic effects, vibrational zero-point energies, and atomic spin-orbit effects) were necessary to accurately calculate the total atomization energies and heats of formation. The calculated geometry parameters, frequencies, heats of formation, and bond dissociation energies are compared with the available experimental data. For a number of these alkaline earth compounds, the experimental geometries and energies are not reliable. MgF(2) and BeF(2) are predicted to be linear and CaF(2) is predicted to be bent. BeOH is predicted to be bent, whereas MgOH and CaOH are linear. The OBeO angle in Be(OH)(2) is not linear, and the molecule has C(2) symmetry. The heat of formation at 298 K for MgO is calculated to be 32.3 kcal/mol, and the bond dissociation energy at 0 K is predicted to be 61.5 kcal/mol.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
2
pubmed:volume
114
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
9349-58
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Structures and heats of formation of simple alkaline earth metal compounds: fluorides, chlorides, oxides, and hydroxides for Be, Mg, and Ca.
pubmed:affiliation
Chemistry Department, Shelby Hall, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, USA.
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, Non-P.H.S., Research Support, Non-U.S. Gov't