skip to content
A handbook of computational chemistry : a practical guide to chemical structure and energy calculations Preview this item
ClosePreview this item
Checking...

A handbook of computational chemistry : a practical guide to chemical structure and energy calculations

Author: Tim Clark
Publisher: New York : Wiley, ©1985.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:

Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.

Rating:

(not yet rated) 0 with reviews - Be the first.

Subjects
More like this

Find a copy online

Links to this item

Find a copy in the library

&AllPage.SpinnerRetrieving; Finding libraries that hold this item...

Details

Additional Physical Format: Online version:
Clark, Tim, 1949-
Handbook of computational chemistry.
New York : Wiley, ©1985
(OCoLC)624459845
Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Tim Clark
ISBN: 0471882119 9780471882114
OCLC Number: 11519331
Notes: "A Wiley-Interscience publication."
Description: x, 332 pages : illustrations ; 24 cm
Contents: Chapter 1. Chemical Calculations. 1.1. Introduction. 1.2. The Program. Chapter 2. Molecular Mechanics. 2.1. Introduction. 2.2. Applications and Parametrization. 2.3. The MMP2 Program: Input and Output Examples. References. Chapter 3. Molecular Orbital Theory. 3.1. Introduction. 3.2. How the Programs Work. 3.3. Geometries: The Z--Matrix. 3.4. Geometry Optimization. 3.5. Potential Surfaces. 3.6. Qualitative Molecular Orbital Theory. 3.7. Literature. References. Chapter 4. Semiempirical Methods. 4.1. Semiempirical Molecular Orbital Theory. 4.2. MINDO/3. 4.3. MNDO. 4.4. MOPAC Input and Output. 4.5. MINDO/3 and MNDO Subject Index. References. Chapter 5. Ab Initio Methods. 5.1. Ab Initio Molecular Orbital Theory. 5.2. The GAUSSIAN Programs. 5.3. GAUSSIAN82 Input and Output Examples. 5.4. Electron Correlation. References. Appendixes. A. MOPAC Z--Matrices for Chapter 3. B. Other Useful Programs. C. Bond Length Tables. Index.
Responsibility: Tim Clark.
More information:

Reviews

User-contributed reviews
Retrieving GoodReads reviews...
Retrieving DOGObooks reviews...

Tags

Be the first.
Confirm this request

You may have already requested this item. Please select Ok if you would like to proceed with this request anyway.

Linked Data


Primary Entity

<http://www.worldcat.org/oclc/11519331> # A handbook of computational chemistry : a practical guide to chemical structure and energy calculations
    a schema:CreativeWork, schema:Book ;
    library:oclcnum "11519331" ;
    library:placeOfPublication <http://id.loc.gov/vocabulary/countries/nyu> ;
    library:placeOfPublication <http://dbpedia.org/resource/New_York_City> ; # New York
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/ab_initio_berekeningen> ; # Ab initio berekeningen
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/mo_rechnung> ; # MO-Rechnung
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/mo_theorie> ; # MO-Theorie
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/strukturaufklarung> ; # Strukturaufklärung
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/computational_chemistry> ; # Computational chemistry
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/structure_moleculaire_logiciels> ; # Structure moléculaire--Logiciels
    schema:about <http://dewey.info/class/541.22/e19/> ;
    schema:about <http://id.worldcat.org/fast/1024849> ; # Molecular structure--Computer programs
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/molekulstruktur> ; # Molekülstruktur
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/programm> ; # Programm
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/elektronenbanen> ; # Elektronenbanen
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Thing/chemistry> ; # Chemistry
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/chemische_structuur> ; # Chemische structuur
    schema:about <http://experiment.worldcat.org/entity/work/data/836693914#Topic/molecular_structure_computer_programs> ; # Molecular structure--Computer programs
    schema:bookFormat bgn:PrintBook ;
    schema:copyrightYear "1985" ;
    schema:creator <http://viaf.org/viaf/76486383> ; # Tim Clark
    schema:datePublished "1985" ;
    schema:exampleOfWork <http://worldcat.org/entity/work/id/836693914> ;
    schema:inLanguage "en" ;
    schema:isSimilarTo <http://www.worldcat.org/oclc/624459845> ;
    schema:name "A handbook of computational chemistry : a practical guide to chemical structure and energy calculations"@en ;
    schema:productID "11519331" ;
    schema:publication <http://www.worldcat.org/title/-/oclc/11519331#PublicationEvent/new_york_wiley_1985> ;
    schema:publisher <http://experiment.worldcat.org/entity/work/data/836693914#Agent/wiley> ; # Wiley
    schema:url <http://www.gbv.de/dms/bowker/toc/9780471882114.pdf> ;
    schema:url <http://catdir.loc.gov/catdir/toc/onix01/84027055.html> ;
    schema:workExample <http://worldcat.org/isbn/9780471882114> ;
    umbel:isLike <http://bnb.data.bl.uk/id/resource/GB8601006> ;
    wdrs:describedby <http://www.worldcat.org/title/-/oclc/11519331> ;
    .


Related Entities

<http://dbpedia.org/resource/New_York_City> # New York
    a schema:Place ;
    schema:name "New York" ;
    .

<http://experiment.worldcat.org/entity/work/data/836693914#Topic/ab_initio_berekeningen> # Ab initio berekeningen
    a schema:Intangible ;
    schema:name "Ab initio berekeningen"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/836693914#Topic/chemische_structuur> # Chemische structuur
    a schema:Intangible ;
    schema:name "Chemische structuur"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/836693914#Topic/computational_chemistry> # Computational chemistry
    a schema:Intangible ;
    schema:name "Computational chemistry"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/836693914#Topic/molekulstruktur> # Molekülstruktur
    a schema:Intangible ;
    schema:name "Molekülstruktur"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/836693914#Topic/structure_moleculaire_logiciels> # Structure moléculaire--Logiciels
    a schema:Intangible ;
    schema:name "Structure moléculaire--Logiciels"@en ;
    schema:name "Structure moléculaire--Logiciels"@fr ;
    .

<http://experiment.worldcat.org/entity/work/data/836693914#Topic/strukturaufklarung> # Strukturaufklärung
    a schema:Intangible ;
    schema:name "Strukturaufklärung"@en ;
    .

<http://id.worldcat.org/fast/1024849> # Molecular structure--Computer programs
    a schema:Intangible ;
    schema:name "Molecular structure--Computer programs"@en ;
    .

<http://viaf.org/viaf/76486383> # Tim Clark
    a schema:Person ;
    schema:birthDate "1949" ;
    schema:familyName "Clark" ;
    schema:givenName "Tim" ;
    schema:name "Tim Clark" ;
    .

<http://worldcat.org/isbn/9780471882114>
    a schema:ProductModel ;
    schema:isbn "0471882119" ;
    schema:isbn "9780471882114" ;
    .

<http://www.worldcat.org/oclc/624459845>
    a schema:CreativeWork ;
    rdfs:label "Handbook of computational chemistry." ;
    schema:description "Online version:" ;
    schema:isSimilarTo <http://www.worldcat.org/oclc/11519331> ; # A handbook of computational chemistry : a practical guide to chemical structure and energy calculations
    .

<http://www.worldcat.org/title/-/oclc/11519331>
    a genont:InformationResource, genont:ContentTypeGenericResource ;
    schema:about <http://www.worldcat.org/oclc/11519331> ; # A handbook of computational chemistry : a practical guide to chemical structure and energy calculations
    schema:dateModified "2018-10-16" ;
    void:inDataset <http://purl.oclc.org/dataset/WorldCat> ;
    .


Content-negotiable representations

Close Window

Please sign in to WorldCat 

Don't have an account? You can easily create a free account.