A quantum mechanical description of vibrational motion in benzene in terms of a completely symmetrized set of complex vibrational coordinates and wave functions

Rashev, S.; Stamova, M.; Djambova, Svetlana T.

doi:10.1063/1.475890

Cited by 15 publications

(32 citation statements)

References 32 publications

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“…In the latter two cases the eigenfunction Fϭ͉n ia ,n ib ͘ also has well-defined ͑complex͒ symmetry behavior denoted as complex symmetry type A and B, respectively. 28 The transformation behavior of wave functions with complex symmetry types E 1a,b , E 2a,b , A, B upon application of the symmetry operations of point group D 6h have been described in detail and discussed in Ref. 28.…”

Section: ͑5͒mentioning

confidence: 99%

“…28 The transformation behavior of wave functions with complex symmetry types E 1a,b , E 2a,b , A, B upon application of the symmetry operations of point group D 6h have been described in detail and discussed in Ref. 28.…”

Section: ͑5͒mentioning

confidence: 99%

“…28 The basis states ͉i͘ can be coupled to each other by matrix elements ͗i͉HЈ͉ j͘, through various HЈ interaction…”

Section: ͑11͒mentioning

confidence: 99%

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Quantum mechanical study of intramolecular vibrational energy redistribution in the second CH stretch overtone state in benzene

Rashev

Stamova

Kancheva

1998

The Journal of Chemical Physics

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The vibrational level mixing at the second CH stretch overtone state CH(v=3) in benzene has been studied quantum mechanically using a completely symmetrized vibrational basis set in terms of a combined local mode/normal mode description. The employed symmetrized approach has helped to reduce the dimensionality of coupling Hamiltonian matrices and thus allowed for the inclusion of all 30 vibrational modes in the calculations. The absorption spectrum and dynamical intramolecular vibrational redistribution characteristics for initial excitation of a symmetrized local mode “bright” state in the CH(v=3) overtone manifold have been calculated and analyzed in connection with the degree of localization of the CH stretch overtone vibrational system in benzene.

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Section: ͑5͒mentioning

confidence: 99%

Section: ͑5͒mentioning

confidence: 99%

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Quantum mechanical study of intramolecular vibrational energy redistribution in the second CH stretch overtone state in benzene

Rashev

Stamova

Kancheva

1998

The Journal of Chemical Physics

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“…The basic asset of CSS is that they allow the straightforward construction of quantum mechanical basis sets in product form, which are particularly suitable to describe those molecules belonging to a symmetric top point group. Such a set is most helpful to explore highly excited molecular vibrational levels, in the range of excessively high vibrational level density, as demonstrated in our recent work on benzene [28][29][30][31]. The introduction of complex symmetry species for the symmetric top point group of ammonia D 3h and their transformation properties and multiplication rules, are displayed in Table 1.…”

Section: Introductionmentioning

confidence: 99%

“…In a recent work series [28][29][30][31], we introduced the concept of complex symmetry species (CSS) to describe the transformation properties of symmetric top point groups (and particularly the benzene group, D 6h ), instead of the conventional real symmetry species [1,7,27]. This allowed to greatly reduce the computational effort for large scale vibrational calculations in symmetric top molecules, and particularly for benzene [31].…”

Section: Introductionmentioning

confidence: 99%

Complex symmetrized calculations on ammonia vibrational levels

2005

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This paper introduces a fully symmetrized Hamiltonian formalism designed for description of vibrational motion in ammonia (and any XH 3 molecule). A major feature of our approach is the introduction of complex basis vibrational wavefunctions in product form, satisfying the complex symmetry species (CSS) of the molecular symmetric top point group (D 3h ). The described formalism for ammonia is an adaptation of the approach, previously developed and applied to benzene, based on the CSS of the point group D 6h . The molecular potential energy surface (PES) is presented in the form of a Taylor series expansion around the planar equilibrium state. Using the described formalism, calculations have been carried out on the vibrational overtone and combination levels in 14 NH 3 up to vibrational excitation energies corresponding to the fourth N-H stretch overtone. The results from the calculations are adjusted to experimentally measured data, in order to determine the values of the harmonic and some anharmonic force constants of the molecular PES.

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Mass and Isotope‐Selective Infrared Spectroscopy

Hippler¹,

Miloglyadov²,

Qüack³

et al. 2011

Handbook of High‐resolution Spectroscopy

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Recent advances in laser spectroscopic techniques make it possible to obtain mass‐ and isotope‐selective infrared spectra of gas‐phase species at high resolution and reduced hot‐band spectral congestion. In these techniques, infrared excitation is coupled with ultraviolet multiphoton ionization and detection of the resulting ions in a mass spectrometer, which allows the separation of contributions of different isotopomers and, more generally, species of different mass in a mixture. In combination with jet cooling techniques, spectra are obtained for very cold molecules. These spectra can then be analyzed to extract information on dynamical processes such as intramolecular vibrational redistribution or tunneling and rearrangement processes, and on how intramolecular dynamics is influenced by vibrational excitation and isotope effects. In this review, we introduce isotope‐selective infrared spectroscopic techniques and present some selected applications on isotope effects and intramolecular dynamics of vibrationally excited chloroform, aniline, and benzene obtained by isotope‐selective infrared spectroscopy.

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A quantum mechanical description of vibrational motion in benzene in terms of a completely symmetrized set of complex vibrational coordinates and wave functions

Cited by 15 publications

References 32 publications

Quantum mechanical study of intramolecular vibrational energy redistribution in the second CH stretch overtone state in benzene

Quantum mechanical study of intramolecular vibrational energy redistribution in the second CH stretch overtone state in benzene

Complex symmetrized calculations on ammonia vibrational levels

Mass and Isotope‐Selective Infrared Spectroscopy

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