Search Results - "Bunker, P R"

Structure of the Benzene Dimer-Governed by Dynamics by Schnell, Melanie, Erlekam, Undine, Bunker, P. R., von Helden, Gert, Grabow, Jens-Uwe, Meijer, Gerard, van der Avoird, Ad

“…The benzene dimer, an important prototype for studying noncovalent interactions, exhibits characteristic splitting patterns in its rotational spectrum, which…”
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Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study by Schnell, Melanie, Erlekam, Undine, Bunker, P R, von Helden, Gert, Grabow, Jens-Uwe, Meijer, Gerard, van der Avoird, Ad

“…We report a combined theoretical and microwave spectroscopy study of the internal dynamics of the benzene dimer, a benchmark system for dispersion forces…”
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Stark Effect in the Benzene Dimer by Schnell, Melanie, Bunker, P. R, von Helden, Gert, Grabow, Jens-Uwe, Meijer, Gerard, van der Avoird, Ad

“…Ab initio calculations of the six-dimensional intermolecular potential have shown the benzene dimer to be an asymmetric top molecule at equilibrium with one…”
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The Predicted Spectrum and Singlet–Triplet Interaction of the Hypermetallic Molecule SrOSr by Ostojić, B, Jensen, Per, Schwerdtfeger, P, Bunker, P. R

“…In accordance with previous studies in our group on Be, Mg, and Ca hypermetallic oxides, we find that SrOSr has a linear X̃ 1Σg + ground electronic state and a…”
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Cover Picture: Structure of the Benzene Dimer-Governed by Dynamics (Angew. Chem. Int. Ed. 19/2013) by Schnell, Melanie, Erlekam, Undine, Bunker, P. R., von Helden, Gert, Grabow, Jens-Uwe, Meijer, Gerard, van der Avoird, Ad

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Chirality in rotational energy level clusters by Bunker, P.R., Jensen, Per

“…Hougen’s role in developing our understanding of the symmetry classification of the energy levels of molecules is briefly reviewed. For chiral molecules the…”
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The spectrum of singlet SiH2 by Yurchenko, S N, Bunker, P R, Kraemer, W P, Jensen, P

“…We report a theoretical study of the two lowest singlet electronic states ( 1 A 1 and à 1 B 1 ) of silylene SiH 2 . These states become degenerate as a 1 Δ g…”
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Transition moments and NH2 cometary spectra by JENSEN, PER, KRAEMER, W. P., BUNKER, P. R.

“…We calculate vibronic transition moments for the A −2 A 1- X −2 , electronic band system, and for the vibrational transitions within the à and [Xtilde] states,…”
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Die Struktur des Benzoldimers - die Dynamik gewinnt by Schnell, Melanie, Erlekam, Undine, Bunker, P. R., von Helden, Gert, Grabow, Jens-Uwe, Meijer, Gerard, van der Avoird, Ad

“…Ein wichtiger Prototyp für das Studium nichtkovalenter Wechselwirkungen – das Benzoldimer – zeigt charakteristische, lange nicht verstandene Aufspaltungsmuster…”
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Ab Initio Calculation of the Rotational Spectrum of CH5 + and CD5 by East, Allan L. L, Kolbuszewski, M, Bunker, P. R

“…The highly flexible CH5 + molecular ion has been shown by ab initio calculations to have 120 symmetrically equivalent minima of Cs symmetry in its ground…”
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Predicted rovibronic spectra of CH2+ and CD2 by Bunker, P.R., Chan, M.C., Kraemer, W.P., Jensen, P.

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The Near Ultraviolet Band System of Singlet Methylene by Yurchenko, S.N., Jensen, Per, Li, Yan, Buenker, R.J., Bunker, P.R.

“…In a classic paper by G. Herzberg and J. W. C. Johns entitled “The Spectrum and Structure of Singlet CH2” (Proc. Roy. Soc. A295, 107–128 (1966)) the analysis…”
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The Planck constant of action hA by Bunker, P.R., Jensen, Per

“…•The dimension of angle is included in the value of the Planck constant h.•Consequently, h gets the units of action/angle.•In quantum mechanical theory we need…”
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The CO2 molecule is never linear by Jensen, Per, Spanner, M., Bunker, P.R.

“…We make an ab initio calculation of the bending distribution functions for low lying vibrational states of the CO2 molecule in its ground electronic state…”
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A theoretical study of the millimeterwave spectrum of CH5 by Bunker, P.R., Ostojić, B., Yurchenko, S.

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The Planck constant of action and the Kibble balance by Bunker, P.R., Yurchenko, Sergei N.

“…It has been shown previously (P. R. Bunker and Per Jensen, J. Quant. Spectrosc. Radiat. Transf., 243 (2020) 106835) that if we choose angles to have dimension,…”
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The Planck constant and its units by Bunker, P.R., Mills, Ian M., Jensen, Per

“…•Cycle or rad angle units should be included in expressing physical values.•In particular, the derived SI unit hertz (Hz) should be defined as Hz =…”
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Titelbild: Die Struktur des Benzoldimers - die Dynamik gewinnt (Angew. Chem. 19/2013) by Schnell, Melanie, Erlekam, Undine, Bunker, P. R., von Helden, Gert, Grabow, Jens-Uwe, Meijer, Gerard, van der Avoird, Ad

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Empirical potential energy surface and bending angle probability densities for the electronic ground state of HCO by Winterhoff, Giulia, Galleguillos Kempf, S.C., Jensen, Per, Bunker, P.R.

“…[Display omitted] •Electronic-ground-state HCO+ is linear with potential energy minimum at linearity.•On ro-vibrational average, however, HCO+ is bent.•We…”
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Spherical top molecules and the molecular symmetry group by BUNKER, P. R., JENSEN, PER

“…The energy levels and wavefunctions of spherical top molecules are classified using the appropriate molecular symmetry group, and the spatial three-dimensional…”
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