Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

The Journal of Chemical Physics
Edit MátyusAttila G Császár

Abstract

A procedure is investigated for assigning physically transparent, approximate vibrational and rotational quantum labels to variationally computed eigenstates. Pure vibrational wave functions are analyzed by means of normal-mode decomposition (NMD) tables constructed from overlap integrals with respect to separable harmonic oscillator basis functions. Complementary rotational labels J(K(a)K(c)) are determined from rigid-rotor decomposition (RRD) tables formed by projecting rotational-vibrational wave functions (J not equal 0) onto products of symmetrized rigid-rotor basis functions and previously computed (J=0) vibrational eigenstates. Variational results for H(2)O, HNCO, trans-HCOD, NCCO, and H(2)CCO are presented to demonstrate the NMD and RRD schemes. The NMD analysis highlights several resonances at low energies that cause strong mixing and cloud the assignment of fundamental vibrations, even in such simple molecules. As the vibrational energy increases, the NMD scheme documents and quantifies the breakdown of the normal-mode model. The RRD procedure proves effective in providing unambiguous rotational assignments for the chosen test molecules up to moderate J values.

References

May 1, 1985·Physical Review A: General Physics·K Stefanski, H S Taylor
Nov 30, 1999·Journal of Molecular Spectroscopy·M GruebeleL Nemes
May 7, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mirjana Mladenović
May 7, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mirjana Mladenović
Jan 25, 2003·Science·Oleg L PolyanskyPeter J Knowles
Aug 5, 2004·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Jun 25, 2005·The Journal of Chemical Physics·José ZúñigaAlberto Requena
Dec 6, 2006·The Journal of Chemical Physics·Paolo BarlettaAttila G Császár
Jan 30, 2007·Accounts of Chemical Research·Michael E Kellman, Vivian Tyng
Jul 14, 2007·The Journal of Chemical Physics·Andrew C SimmonettHenry F Schaefer
Jun 13, 2008·Nature·Peter R SchreinerAttila G Császár
Apr 10, 2009·The Journal of Chemical Physics·Edit MátyusAttila G Császár
Nov 6, 2009·Physical Chemistry Chemical Physics : PCCP·Peter R SchreinerWesley D Allen

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Citations

Feb 12, 2014·The Journal of Chemical Physics·Csaba FábriAttila G Császár
May 16, 2012·The Journal of Chemical Physics·Tamás SzidarovszkyAttila G Császár
Oct 7, 2011·The Journal of Chemical Physics·Viktor SzalayAlfonso Hernández-Laguna
Mar 25, 2014·The Journal of Chemical Physics·James BrownRichard Dawes
May 16, 2012·The Journal of Chemical Physics·Michele PavanelloAttila G Császár
Feb 24, 2011·The Journal of Chemical Physics·Csaba FábriAttila G Császár
Feb 2, 2011·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Apr 10, 2012·The Journal of Chemical Physics·James BrownTucker Carrington
Jun 2, 2014·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Jun 3, 2016·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Jun 2, 2017·Physical Chemistry Chemical Physics : PCCP·János SarkaEdit Mátyus
Feb 23, 2017·Physical Chemistry Chemical Physics : PCCP·Dóra PappThierry Stoecklin
Jul 9, 2016·Physical Chemistry Chemical Physics : PCCP·János SarkaEdit Mátyus
Nov 9, 2018·Physical Chemistry Chemical Physics : PCCP·Jan ŠmydkeAttila G Császár
Oct 15, 2011·Physical Chemistry Chemical Physics : PCCP·Attila G CsászárGábor Czakó
May 15, 2013·Physical Chemistry Chemical Physics : PCCP·Tibor FurtenbacherAttila G Császár
May 2, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Oleg L PolyanskyOleg V Boyarkin
May 2, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Pavlo MaksyutenkoOleg V Boyarkin
Jan 10, 2019·The Journal of Chemical Physics·Csaba FábriMartin Quack
Oct 10, 2013·Physical Chemistry Chemical Physics : PCCP·James BrownTucker Carrington
Mar 10, 2021·The Journal of Chemical Physics·Tina Mathea, Guntram Rauhut
Feb 2, 2018·Journal of Chemical Theory and Computation·Dóra PappTamás Szidarovszky
Oct 16, 2021·Journal of Computational Chemistry·Tina MatheaGuntram Rauhut

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Software Mentioned

DEWE
NMD

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