On the Low-Lying CCN Bending Mode of the Nearly Linear Molecule NCCNO

Lichau, Holger; Ross, Stephen C.; Lock, Michael; Albert, Sieghard; Winnewisser, Brenda P.; Winnewisser, M.; Lucia, Frank C. De

doi:10.1021/jp012068m

Cited by 12 publications

(32 citation statements)

References 26 publications

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“…The experimental data of the CCN bending mode ν 7 -linear molecule notationof cyanofulminate have been recorded and analyzed using a semirigid bender effective Hamiltonian [93]. We have made a fit to the eleven available experimental data for this bending degree of freedom with the Hamiltonian in Eq.…”

Section: Cyanofulminate Nccnomentioning

confidence: 99%

“…In this case, one-body and two-body interactions are enough to get a fit with an rms=0.27 cm −1 (σ = 0.22 cm −1 ), whereas the semirigid bender model obtained a standard deviation σ = 0.66 cm −1 [93]. The calculated energies are compared in Tab.…”

Section: Cyanofulminate Nccnomentioning

confidence: 99%

“…The quantum monodromy plot (upper left panel) indicates that this is a linear molecule, something confirmed by the energy functional (lower right panel) well-defined minimum at zero. The necessary information on the geometric structure of the molecule to scale the energy functional has been taken from [93]. However, and in the same way as it happens with HNC, the Birge-Sponer diagram (upper right panel) evinces a strong dependence on vibrational angular momentum and the switch, in some cases, from positive to negative anharmonicity.…”

Section: Cyanofulminate Nccnomentioning

confidence: 99%

“…The PR plot (lower left panel), in the same way as happened for HNC, shows a crossing of the lines associated to the two bases in the cyanofulminate case. e Computed energies using the semirigid bender model [93]. They have not been used as an input in the fit but they are included to compare the present work with the results of a different approach.…”

Section: Cyanofulminate Nccnomentioning

confidence: 99%

“…Figure Fig.5:The upper row shows the quantum monodromy plot (upper left panel) and the Birge-Sponer plot (upper right panel) for the ν 7 bending mode of NCCNO with blue circles (green triangles) for calculated (experimental) data, and yellow circles for the results of the semirigid bender model[93]. The lower row includes the PR for = 0 eigenstates in the two bases considered as a function of the state energy (lower left panel) and the bending energy functional derived using the coherent state formalism (lower right panel).…”

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Excited state quantum phase transitions in the bending spectra of molecules

Khalouf-Rivera,

Pérez-Bernal,

Carvajal

2020

Preprint

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We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of fourteen molecules. The bending degrees of freedom of the selected molecular species include all possible situations: linear, bent, and nonrigid equilibrium structures; demonstrating the flexibility of the algebraic approach, that allows for the consideration of utterly different physical cases with a general formalism and a single Hamiltonian. For each case, we compute predicted term values used to depict the quantum monodromy diagram, the Birge-Sponer plot, the participation ratio. We also show the bending energy functional obtained using the coherent -or intrinsic-state formalism.

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Section: Cyanofulminate Nccnomentioning

confidence: 99%

Section: Cyanofulminate Nccnomentioning

confidence: 99%

Section: Cyanofulminate Nccnomentioning

confidence: 99%

Section: Cyanofulminate Nccnomentioning

confidence: 99%

mentioning

confidence: 99%

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Excited state quantum phase transitions in the bending spectra of molecules

Khalouf-Rivera,

Pérez-Bernal,

Carvajal

2020

Preprint

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Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons

Deng

Pan

Jin

et al. 2020

Chemistry A European J

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Twos tructural isomersc ontaining five second-row element atoms with 24 valence electrons were generated and identified by matrix-isolationI Rs pectroscopya nd quantum chemical calculations. The OCBNO complex, which is produced by the reaction of boron atoms with mixtures of carbon monoxide and nitric oxide in solid neon, rearranges to the more stable OBNCO isomer on UV excitation.B onding analysisi ndicates that the OCBNO complex is best described by the bonding interactions between at riplet-state boron cation with an electron configuration of (2s) 0 (2p s) 0 (2p p) 2 and the CO/NO À ligandsi nt he triplet state forming two degenerate electron-sharing p bonds and two ligand-to-boron dative s bonds.

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