A Theoretical Study of P4O10: Vibrational Analysis, Infrared and Raman Spectra

James O. Jensen; Ajit Banerjee; Daniel Zeroka; Clifton N. Merrow; Sean J. Gilliam; Scott Kirkby

A Theoretical Study of P4O10: Vibrational Analysis, Infrared and Raman Spectra

James O. Jensen
, Ajit Banerjee
, Daniel Zeroka
, Clifton N. Merrow
, Sean J. Gilliam
, Scott Kirkby

Department of Chemistry

U.S. Army Edgewood Chemical and Biological Center
Lehigh University
University of Missouri - Rolla

Research output: Contribution to conference › Presentation

Abstract

The normal mode frequencies and the corresponding vibrational assignments of tetraphosphorous decaoxide (P4O10) in tetrahedral (Td) symmetry are examined theoretically. The Gaussian 98 set of quantum chemistry codes at the HF/6-311G*, MP2/6-311G* and DFT/B3LYP/6-311G* levels of theory are used. By comparison to experimental normal mode frequencies, correction factors for predominant vibrational motions are determined and compared.

Original language	American English
State	Published - Aug 28 2005
Event	The 230th ACS National Meeting, Division of Computers in Chemistry on Quantum Chemistry - Washington DC Convention Center Duration: Aug 28 2005 → …

Conference

Conference	The 230th ACS National Meeting, Division of Computers in Chemistry on Quantum Chemistry
Period	8/28/05 → …

Keywords

analysis
frequencies
infrared
p4o10
raman spectra
tetraphosphorous decaoxide
vibrational

Disciplines

Physical Sciences and Mathematics
Chemistry
Inorganic Chemistry

Cite this

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title = "A Theoretical Study of P4O10: Vibrational Analysis, Infrared and Raman Spectra",

abstract = " The normal mode frequencies and the corresponding vibrational assignments of tetraphosphorous decaoxide (P4O10) in tetrahedral (Td) symmetry are examined theoretically. The Gaussian 98 set of quantum chemistry codes at the HF/6-311G*, MP2/6-311G* and DFT/B3LYP/6-311G* levels of theory are used. By comparison to experimental normal mode frequencies, correction factors for predominant vibrational motions are determined and compared.",

keywords = "analysis, frequencies, infrared, p4o10, raman spectra, tetraphosphorous decaoxide, vibrational",

author = "Jensen, \{James O.\} and Ajit Banerjee and Daniel Zeroka and Merrow, \{Clifton N.\} and Gilliam, \{Sean J.\} and Scott Kirkby",

note = "1, Ajit Banerjee, [email protected], Daniel Zeroka, [email protected], Clifton N Merrow, [email protected], Sean J Gilliam4, and Scott J. Kirkby, [email protected]. (1) U.S. Jenson, J. O., Banerjee, A., Zeroka, D., Merrow, C. N., Gilliam, S. J., \& Kirkby, S. J. (2005, August 28). A theoretical study of P4O10: Vibrational analysis, infrared and Raman spectra. Lecture presented at The 230th ACS National Meeting, Division of Computers in Chemistry on Quantum Chemistry, Washington DC Convention Center. Retrieved from http://oasys2.confex.com/acs/230nm/techprogram/P869739.HTM; The 230th ACS National Meeting, Division of Computers in Chemistry on Quantum Chemistry ; Conference date: 28-08-2005",

year = "2005",

month = aug,

day = "28",

language = "American English",

}

TY - CONF

T1 - A Theoretical Study of P4O10: Vibrational Analysis, Infrared and Raman Spectra

AU - Jensen, James O.

AU - Banerjee, Ajit

AU - Zeroka, Daniel

AU - Merrow, Clifton N.

AU - Gilliam, Sean J.

AU - Kirkby, Scott

N1 - 1, Ajit Banerjee, [email protected], Daniel Zeroka, [email protected], Clifton N Merrow, [email protected], Sean J Gilliam4, and Scott J. Kirkby, [email protected]. (1) U.S. Jenson, J. O., Banerjee, A., Zeroka, D., Merrow, C. N., Gilliam, S. J., & Kirkby, S. J. (2005, August 28). A theoretical study of P4O10: Vibrational analysis, infrared and Raman spectra. Lecture presented at The 230th ACS National Meeting, Division of Computers in Chemistry on Quantum Chemistry, Washington DC Convention Center. Retrieved from http://oasys2.confex.com/acs/230nm/techprogram/P869739.HTM

PY - 2005/8/28

Y1 - 2005/8/28

N2 - The normal mode frequencies and the corresponding vibrational assignments of tetraphosphorous decaoxide (P4O10) in tetrahedral (Td) symmetry are examined theoretically. The Gaussian 98 set of quantum chemistry codes at the HF/6-311G*, MP2/6-311G* and DFT/B3LYP/6-311G* levels of theory are used. By comparison to experimental normal mode frequencies, correction factors for predominant vibrational motions are determined and compared.

AB - The normal mode frequencies and the corresponding vibrational assignments of tetraphosphorous decaoxide (P4O10) in tetrahedral (Td) symmetry are examined theoretically. The Gaussian 98 set of quantum chemistry codes at the HF/6-311G*, MP2/6-311G* and DFT/B3LYP/6-311G* levels of theory are used. By comparison to experimental normal mode frequencies, correction factors for predominant vibrational motions are determined and compared.

KW - analysis

KW - frequencies

KW - infrared

KW - p4o10

KW - raman spectra

KW - tetraphosphorous decaoxide

KW - vibrational

UR - http://oasys2.confex.com/acs/230nm/techprogram/P869739.HTM

M3 - Presentation

T2 - The 230th ACS National Meeting, Division of Computers in Chemistry on Quantum Chemistry

Y2 - 28 August 2005

ER -

A Theoretical Study of P4O10: Vibrational Analysis, Infrared and Raman Spectra

Abstract

Conference

Keywords

Disciplines

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Cite this