Potential energy distribution study of infrared frequencies of methylamine and methylphosphine

Hae-Won Kim, Alicja Anna Chechla, Brian Kim

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Normal mode assignments of the IR frequencies of methylamine and methylphosphine and their deuterated isotopomers are determined based on calculated potential energy distributions. The PED for each frequency is found using Kim's Correspondence Rules of unified group theory and the program MOLVIB. The predominant motion of each PED is used to name the corresponding vibrational frequency. We compare our results with literature values. Our IR frequency assignments show generally good agreement with experiment and other calculations although there are some differences. We observe no differences in the principal component of normal mode PEDs across different levels of theory with the same basis set. We observe a few differences at the same level of theory with different basis sets.

Original languageEnglish (US)
Pages (from-to)105-110
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume802
Issue number1-3
DOIs
StatePublished - Jan 8 2007

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Group theory
Vibrational spectra
Potential energy
Names
energy distribution
potential energy
Infrared radiation
frequency assignment
group theory
Experiments
methylamine

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "Normal mode assignments of the IR frequencies of methylamine and methylphosphine and their deuterated isotopomers are determined based on calculated potential energy distributions. The PED for each frequency is found using Kim's Correspondence Rules of unified group theory and the program MOLVIB. The predominant motion of each PED is used to name the corresponding vibrational frequency. We compare our results with literature values. Our IR frequency assignments show generally good agreement with experiment and other calculations although there are some differences. We observe no differences in the principal component of normal mode PEDs across different levels of theory with the same basis set. We observe a few differences at the same level of theory with different basis sets.",
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Potential energy distribution study of infrared frequencies of methylamine and methylphosphine. / Kim, Hae-Won; Chechla, Alicja Anna; Kim, Brian.

In: Journal of Molecular Structure: THEOCHEM, Vol. 802, No. 1-3, 08.01.2007, p. 105-110.

Research output: Contribution to journalArticle

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T1 - Potential energy distribution study of infrared frequencies of methylamine and methylphosphine

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AU - Kim, Brian

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AB - Normal mode assignments of the IR frequencies of methylamine and methylphosphine and their deuterated isotopomers are determined based on calculated potential energy distributions. The PED for each frequency is found using Kim's Correspondence Rules of unified group theory and the program MOLVIB. The predominant motion of each PED is used to name the corresponding vibrational frequency. We compare our results with literature values. Our IR frequency assignments show generally good agreement with experiment and other calculations although there are some differences. We observe no differences in the principal component of normal mode PEDs across different levels of theory with the same basis set. We observe a few differences at the same level of theory with different basis sets.

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