The Resource A computational investigation of inorganic systems using ab initio methods, by A. Raelene Lawrence

A computational investigation of inorganic systems using ab initio methods, by A. Raelene Lawrence

Label
A computational investigation of inorganic systems using ab initio methods
Title
A computational investigation of inorganic systems using ab initio methods
Statement of responsibility
by A. Raelene Lawrence
Title variation
Ab initio investigation of inorganic systems
Creator
Subject
Language
eng
Summary
Advances in computer technology have allowed computational chemists to apply ab initio techniques to more complicated chemical systems. The complicated systems under investigation here are a rhodium (III) complex and heteroclusters of the form WN-(NH 3 ) n . Employing a pseudopotential basis set and standard computational methods, a configurational investigation of RhCl 2 (222-S4) + where 222-S4 = (RCH 2 S(CH 2 ) 2 S(CH 2 ) 2 S(CH 2 ) 2 SCH 2 R) + was conducted. Computational results suggest that the configurational preference of this system is a result of both steric crowding of terminal groups and ligand bite-size. Results obtained using the ONIOM method also support this conclusion provided an acceptable chemical model was used. In the heterocluster study, results obtained using density functional theory were found to be comparable to MP2(full) data. It was found that the subsequent addition of NH 3 to HCN exhibited cooperative hydrogen bonding, lengthening of the C-H bond, shortening of the H 3 N...H-CN interaction, and a movement of negative charge away from the acidic hydrogen. Results obtained using solvation models show the same trends as gas phase results when the first hydrogen bond between solute and solvent is included
Additional physical form
Also available on the Internet.
Cataloging source
MUU
http://library.link/vocab/creatorDate
1974-
http://library.link/vocab/creatorName
Lawrence, A. Raelene
Degree
Ph. D.
Dissertation year
2000.
Government publication
government publication of a state province territory dependency etc
Granting institution
University of Missouri-Columbia
Illustrations
illustrations
Index
no index present
Literary form
non fiction
Nature of contents
  • bibliography
  • theses
http://library.link/vocab/subjectName
  • Quantum chemistry
  • Schrödinger equation
  • Hartree-Fock approximation
  • Rhodium
  • Cyanides
  • Hydrogen bonding
Target audience
specialized
Label
A computational investigation of inorganic systems using ab initio methods, by A. Raelene Lawrence
Instantiates
Publication
Note
  • Typescript
  • Vita
Bibliography note
Includes bibliographical references (leaves 161-175)
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Control code
50048230
Dimensions
29 cm
Dimensions
unknown
Extent
xiii, 176 leaves
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations
Specific material designation
remote
Label
A computational investigation of inorganic systems using ab initio methods, by A. Raelene Lawrence
Publication
Note
  • Typescript
  • Vita
Bibliography note
Includes bibliographical references (leaves 161-175)
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Control code
50048230
Dimensions
29 cm
Dimensions
unknown
Extent
xiii, 176 leaves
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations
Specific material designation
remote

Library Locations

    • University of Missouri Libraries DepositoryBorrow it
      2908 Lemone Blvd, Columbia, MO, 65211, US
      38.919360 -92.291620
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