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2013 | 11 | 1 | 1-7
Tytuł artykułu

Variational calculations on the vibrational level structure of S0 HDCO

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
We perform converged high precision variational calculations to determine the frequencies of the vibrational levels in S0 HDCO, extending up to 5000 cm−1 of vibrational excitation energy. For these calculations we use our specific vibrational method (recently employed for studies on H2CO and D2CO), consisting of a combination of a search/selection algorithm and a Lanczos iteration procedure and based on the Martin, Lee, Taylor potential energy surface for formaldehyde. The calculated level structure is compared to the recently measured frequencies by Ellsworth et al. in order to improve their assignments and further clarify the vibrational mixing pattern and vibrational resonances in HDCO that are very different from the other more symmetric formaldehyde species H2CO and D2CO studied recently.
Wydawca
Czasopismo
Rocznik
Tom
11
Numer
1
Strony
1-7
Opis fizyczny
Daty
wydano
2013-01-01
online
2012-10-24
Twórcy
autor
  • Brock University
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0127-x
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