Variational calculations on the vibrational level structure of S0 HDCO

• Autorzy: Svetoslav Rashev , David Moule
• 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.

Słowa kluczowe

EN

Vibrational calculations; Potential energy surface; Lanczos tridiagonalization; Vibrational level assignments

• Czasopismo: Open Chemistry
• Rocznik: 2013
• Tom: 11
• Numer: 1
• Strony: 1-7

Daty

wydano

2013-01-01

online

2012-10-24

Twórcy

autor

Svetoslav Rashev

• Bulgarian Academy of Sciences,

autor

David Moule

• Brock University

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Identyfikatory

DOI

10.2478/s11532-012-0127-x