A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules

Jensen, Per

doi:10.1016/0022-2852(88)90164-6

Cited by 247 publications

(194 citation statements)

References 27 publications

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“…The MORBID program is a variational approach allowing the calculation of energy levels of the total rovibrational Hamiltonian of a molecule in an isolated electronic state [17]. MORBID calculations based on fitted or ab initio molecular potentials showed good agreement with known experimental data and predicted the formation of fourfold clusters in highly excited rotational states of H 2 Se, H 2 S and H 2 Te.…”

Section: Introductionmentioning

confidence: 91%

“…In a stationary state, the time derivatives given in the left hand sides of Eqs. (15)(16)(17) are equal to zero. Hence, in a stationary state Eq.…”

Section: Precessional and Vibrational Motions Of An Rotating Ab 2 Molmentioning

confidence: 99%

“…To do this we consider the linearized set of Eqs. (15)(16)(17) for small displacements of the internal coordinates Q ν = q ν − q sν and the angular momentum projections J ′ i = J i − J si from their stationary values. Let us begin with the axial stationary state S y .…”

Section: Precessional and Vibrational Motions Of An Rotating Ab 2 Molmentioning

confidence: 99%

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Bifurcation in rotational spectra of nonlinear AB2 molecules

Kozin

Pavlichenkov

1996

The Journal of Chemical Physics

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A classical microscopic theory of rovibrational motion at high angular momenta in symmetrical non-linear molecules AB 2 is derived within the framework of small oscillations near the stationary states of a rotating molecule. The full-dimensional analysis including stretching vibrations has confirmed the existence of the bifurcation predicted previously by means of the rigid-bender model [see B.I. Zhilinskii and I.M. Pavlichenkov, Opt. Spectrosk. (USSR) 64, 413-414 (1988)]. The formation of fourfold energy clusters resulting from the bifurcation has been experimentally verified for H 2 Se and it has been demonstrated in fully-dimensional quantum mechanical calculations carried out with the MORBID computer program.We show in the present work that apart from the level clustering, the bifurcation produces physically important effects including molecular symmetry-breaking and a transition from the normal mode to the local mode limit for the stretching vibrations due to rovibrational interaction. The application of the present theory with realistic molecular potentials to the H 2 Te, H 2 Se and H 2 S hydrides results in predictions of the bifurcation points very close to those calculated previously. However for the lighter H 2 O molecule we find that the bifurcation occurs at higher values of the total angular momentum than obtained in previous estimations. The present work shows it to be very unlikely that the bifurcation in H 2 O will lead to clustering of energy levels. This result is in agreement with recent variational calculations.

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Section: Introductionmentioning

confidence: 91%

“…In a stationary state, the time derivatives given in the left hand sides of Eqs. (15)(16)(17) are equal to zero. Hence, in a stationary state Eq.…”

Section: Precessional and Vibrational Motions Of An Rotating Ab 2 Molmentioning

confidence: 99%

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Bifurcation in rotational spectra of nonlinear AB2 molecules

Kozin

Pavlichenkov

1996

The Journal of Chemical Physics

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“…Here, we use the variational MORBID [7][8][9][10][11] deflection studies in inhomogeneous electric fields such as are carried out in the group of Schäfer in Darmstadt [12,13].…”

mentioning

confidence: 99%

The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its and electronic states

Ostojić

Jensen

Schwerdtfeger

et al. 2010

Journal of Molecular Spectroscopy

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“…The latter characteristic leads to the breakdown of the Watson model for this species. Such a complicated situation has stimulated many theoretical studies on CH 2 , and various models have been proposed in order to represent its bending potential (see Bunker & Landsberg 1977;Bunker & Jensen 1983;Jensen et al 1982;Bunker et al 1986;Jensen 1988). The fidelity of these theoretical models can be validated by comparative studies of the energy levels of methylene and its deuterated analogues obtained by high-resolution molecular spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

Terahertz spectroscopy of the CHD radical (\hbox{$\widetilde{\textit{X}}^{\,\mathsf{3}}\textit{A}''$})

Ozeki

Bailleux

Wlodarczak

2011

A&A

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Context. Pure rotational spectra in the field-free condition of the CH 2 and CD 2 isotopologues of the methylene radical have already been reported, whereas only six rotational transitions of the mono-deuterated species, CHD, detected by FIR-LMR spectroscopy have been. Aims. Spectra of the mono-deuterated methylene radical in its ground electronic state ( X 3 A ) were observed in the field-free condition for the first time in the frequency region below 1 THz. Methods. CHD was generated in a positive column discharge in a CH 2 D 2 -Ar mixture cooled with liquid nitrogen. Results. Two rotational transitions, each split into three fine-structure components, were measured. The B and C rotational constants, the bb and cc spin-rotation constants, and the β spin-spin constant were revised. Conclusions. The reported frequencies are suitable for astronomical searches.

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A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules

Cited by 247 publications

References 27 publications

Bifurcation in rotational spectra of nonlinear AB2 molecules

Bifurcation in rotational spectra of nonlinear AB2 molecules

The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its and electronic states

Terahertz spectroscopy of the CHD radical (\hbox{$\widetilde{\textit{X}}^{\,\mathsf{3}}\textit{A}''$})

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