On vibrational bonding of IHI

Manz, J.; Meyer, Rolf; Römelt, J.

doi:10.1016/0009-2614(83)80058-x

Cited by 58 publications

(35 citation statements)

References 18 publications

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“…1. We also notice that this type of bonding is similar to ''vibrational bonding'' phenomenon proposed in previous theoretical studies on reactive scattering calculations of heavy-light-heavy atom-diatom chemical reactions [52][53][54].…”

Section: Resultssupporting

confidence: 85%

Quantum localization/delocalization of muonium in the glycine–K+ complex

2014

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Section: Resultssupporting

confidence: 85%

Quantum localization/delocalization of muonium in the glycine–K+ complex

2014

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“…41,42 The applicability of the adiabatic separation of vibrational coordinates has been convincingly demonstrated in a series of papers. 21,33,[43][44][45][46][47][48][49][50] A general condition of the adiabatic separation of variables of two subsystems is 51…”

Section: Transition Frequencies and Ir Intensitiesmentioning

confidence: 99%

The infrared spectrum of the O⋯H⋯O fragment of H5O2+: Ab initio classical molecular dynamics and quantum 4D model calculations

Vener

Kühn

Sauer

2001

The Journal of Chemical Physics

126

137

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Articles you may be interested inAnharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm−1 studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations Quantum and classical studies of vibrational motion of CH 5 + on a global potential energy surface obtained from a novel ab initio direct dynamics approachThe gas phase IR spectrum of the O¯H¯O fragment of H 5 O 2 ϩ and its deuterated analogue are calculated using ab initio classical molecular dynamics based on a MP2 potential energy surface. The assignment of the bands is made in terms of the quantum four-dimensional model calculations of anharmonic frequencies and intensities. Comparing low and high kinetic temperature simulations the importance of anharmonicities of the potential energy surface for understanding the vibrational band structure is highlighted. It is shown that any reasonable simulation of IR spectra of systems with very strong hydrogen bonds has to account for the dipole moment function beyond the linear approximation.

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“…This corresponds to a new kind of bound state that exists on a minimum free potential energy surface. It has been analysed in detail in [74,[78][79][80] as well in three dimensional calculations [80][81][82]. At higher energies these bound states become resonances of the kind discussed above for C1HCI and CIDCI.…”

Section: Uv(r)=%(r) 8mxclr 2 2mxclmentioning

confidence: 99%

Exact quantum and vibrationally adiabatic quantum, semiclassical and quasiclassical study of the collinear reactions Cl + MuCl, Cl + HCl, Cl + DCl

et al. 1983

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Accurate quantum calculations of reaction probabilities have been carried out using Delves' polar coordinates for the collinear reactions C1 + XCI(v) -~CIX(v') + C1 (X= Mu, H, D). An extended London-EyringPolanyi-Sato potential energy surface with a linear symmetric barrier height of 35.77 kJ mol t has been used in the calculations. The diagonal v-~v reaction probabilities dominate over the off-diagonal v~v'#v reaction probabilities and show sinusoidal oscillations as a function of energy. Superimposed on these oscillations for X = H, D is a spectrum of narrow resonances. The positions of the resonances can be predicted very accurately from the solution of a vibrationally adiabatic (VA) single channel Schr6dinger equation provided the diagonal corrections to the VA potential are also included. The sinusoidal oscillations are analysed using VA semiclassical and quasiclassical theories. There is good agreement between the quantum, semiclassical and quasiclassi~al results at low energies, but differences appear at high energies where the VA assumption starts to break down. The VA approximation is more accurate the lighter the mass of the central atom, that is, its validity increases in the order D < H < Mu.

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On vibrational bonding of IHI

Cited by 58 publications

References 18 publications

Quantum localization/delocalization of muonium in the glycine–K+ complex

Quantum localization/delocalization of muonium in the glycine–K+ complex

The infrared spectrum of the O⋯H⋯O fragment of H5O2+: Ab initio classical molecular dynamics and quantum 4D model calculations

Exact quantum and vibrationally adiabatic quantum, semiclassical and quasiclassical study of the collinear reactions Cl + MuCl, Cl + HCl, Cl + DCl

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