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Application of Berlin's theorem to bond-length changes in isolated molecules and red- and blue-shifting H-bonded clusters

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00315915" target="_blank" >RIV/61388963:_____/08:00315915 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Application of Berlin's theorem to bond-length changes in isolated molecules and red- and blue-shifting H-bonded clusters

  • Original language description

    The origin of the bond-length change in molecule or molecular cluster has been investigated at the MP2/aug-cc-pVDZ level of theory using the electrostatic potential or the electron density difference analysis method. Our results have clearly shown that the bond-length change of a chemical bond is determined mainly by the balance of the electrostatic forces exerted by electrons on the two nuclei.

  • Czech name

    Použití Berlinova teorému k předpovědi změn vazebných délek v izolovaných molekulách a červeného a modrého posunu v komplexech s vodíkovou vazbou

  • Czech description

    Původ změny vazebné délky v molekulách a molekulových komplexech byl vyšetřován pomocí elektrostatického potenciálu a analýzy elektronové hustoty. Naše výsledky ukázaly, že změna vazebné délky je určena rovnováhou elektrostatických sil mezi elektrony a jádry.

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2008

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Collection of Czechoslovak Chemical Communications

  • ISSN

    0010-0765

  • e-ISSN

  • Volume of the periodical

    73

  • Issue of the periodical within the volume

    6/7

  • Country of publishing house

    CZ - CZECH REPUBLIC

  • Number of pages

    11

  • Pages from-to

  • UT code for WoS article

    000260536700010

  • EID of the result in the Scopus database