Intermultiplet interactions in normal and local mode molecules in the algebraic force-field expansion approach

Sako, Takeshi; Yamanouchi, Kaoru; Iachello, F.

doi:10.1063/1.1312285

Cited by 19 publications

(8 citation statements)

References 50 publications

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“…6 looks similar to that of the local -mode vibrational wave functions of the stretching vibrations of ABA molecules [48], such as H 2 O [49] and SO 2 in the vibrationally highly excited states [50][51][52][53]. It is known in molecular vibrational spectroscopy that the two A-B stretching vibrations in an ABA molecule that form the symmetric and antisymmetric stretching normal-mode vibrations become decoupled from each other to form doubly degenerate local-mode vibrations when the anharmonicity in the potential energy surface dominates the momentum coupling between the two A-B stretching vibrations [54].…”

Section: Local-mode Wavefunctionsmentioning

confidence: 86%

Spectra and correlated wave functions of two electrons confined in a quasi-one-dimensional nanostructure

Sako

Diercksen

2007

Phys. Rev. B

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The energy spectra and wave functions of two electrons confined by a quasi-one-dimensional Gaussian potential have been calculated for different strength of confinement ω z and anharmonicity by using the quantum chemical full configuration interaction method employing a Cartesian anisotropic Gaussian basis set. The energy spectra for a nearly harmonic Gaussian potential have been studied and analyzed in three regimes of ωz, namely, large (ωz = 5.0) medium (ωz = 1.0), and small (ωz = 0.1). For large and medium ω z the energy spectrum shows a band structure which is characterized by the polyad quantum number v p while for small ω z it is characterized by the extended polyad quantum number v * p . The energy levels for small ω z form doublet pairs each of which consists of a pair of singlet and triplet states. The nodal pattern of their wave functions are almost identical to each other except for their phases. The energy spectra for the strongly anharmonic Gaussian potential look quite similar to those of the nearly harmonic case except that an irregular level structure appears in the high energy region for ω z = 0.1. The wave functions of the states in this high energy region have curved nodal lines which align along a pair of bent nodal coordinates. Two types of pairs of bent nodal coordinates have been identified, namely, those passing through the valley of the confining potential and the others passing on the hillside. It is shown that the wave functions with these nodal coordinates correspond to new types of classical local -mode motions of electrons.

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Section: Local-mode Wavefunctionsmentioning

confidence: 86%

Spectra and correlated wave functions of two electrons confined in a quasi-one-dimensional nanostructure

Sako

Diercksen

2007

Phys. Rev. B

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“…19 This '' algebraic '' or vibron model has a potential advantage over the more conventional normal mode or local mode models for water in that it can represent large amplitude motion with fewer parameters. [20][21][22] The symmetry and structure imposed by the Lie algebra reduces the number of free parameters in the model. However, the vibron model has yet to be widely adopted.…”

Section: Invited Articlementioning

confidence: 99%

The spectroscopy of water vapour: Experiment, theory and applications

Bernath

2002

Phys. Chem. Chem. Phys.

165

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The recent spectroscopy of water vapour in the ground electronic state is reviewed. Experimental advances from the microwave to the near ultraviolet spectral regions are surveyed. On the theoretical front, new approaches to the calculation of vibration-rotation energy levels are covered. Water spectroscopy finds extensive application in astronomy, atmospheric science and combustion research. An illustrative summary of these applications is presented.

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“…The H 2 O is a typical local mode molecule, and recent studies have shown that its dynamical behav-ior is quite different from the normal mode molecules both from the classical [30] and the quantum [4] aspects. Classically, for the normal mode molecules, the normal modes of vibrations are the main modes of their vibrations.…”

Section: Discussionmentioning

confidence: 99%

“…The classical-quantum correspondence in molecular systems has been investigated via many pathways, such as the shape of the eigenfunction, [30] the EBK method, [31] and the dynamics in the quantum phase space. [20] Recently, the quantum dynamical entanglement has also been studied to investigate the classicalquantum correspondence.…”

Section: Introductionmentioning

confidence: 99%

Dynamics of vibrational chaos and entanglement in triatomic molecules: Lie algebraic model

Zhai¹,

Zheng²,

Ding³

2012

Chinese Phys. B

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In this paper, the dynamics of chaos and the entanglement in triatomic molecular vibrations are investigated. On the classical aspect, we study the chaotic trajectories in the phase space. We employ the linear entropy to examine the dynamical entanglement of the two bonds on the quantum aspect. The correspondence between the classical chaos and the quantum dynamical entanglement is also investigated. As an example, we apply our algebraic model to molecule H2O.

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Intermultiplet interactions in normal and local mode molecules in the algebraic force-field expansion approach

Abstract: Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

Cited by 19 publications

References 50 publications

Spectra and correlated wave functions of two electrons confined in a quasi-one-dimensional nanostructure

Spectra and correlated wave functions of two electrons confined in a quasi-one-dimensional nanostructure

The spectroscopy of water vapour: Experiment, theory and applications

Dynamics of vibrational chaos and entanglement in triatomic molecules: Lie algebraic model

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