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Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00342839" target="_blank" >RIV/61388963:_____/10:00342839 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid

  • Original language description

    Dipole moments for the ?3 ground (v=0) and excited (v=1, 2, 3, and 4) anharmonic vibrational states in trans-FA were investigated using two different approaches: a single mode approximation, where the vibrational states are obtained from the solution ofthe one-dimensional Schrodinger equation for the harmonic normal coordinate, and a limited vibrational configuration interaction (VCI) approximation.

  • Czech name

  • Czech description

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

    2010

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Chemical Theory and Computation

  • ISSN

    1549-9618

  • e-ISSN

  • Volume of the periodical

    6

  • Issue of the periodical within the volume

    3

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    11

  • Pages from-to

  • UT code for WoS article

    000275189400021

  • EID of the result in the Scopus database