Tunneling splittings in vibrational spectra of non-rigid molecules

Benderskiĭ, V. A.; Vetoshkin, E. V.; Irgibaeva, I. S.; Trommsdorff, H.P.

doi:10.1016/s0301-0104(00)00319-0

Cited by 73 publications

(43 citation statements)

References 72 publications

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“…Until the 90ies, this barrier height has been found [11,14] ranging from 4.7 to 10.0 kcal·mol -1 , the lowest value coming from the work of Frisch et al [13] which emphasizes the role of electron correlation. Consistently, more recent and accurate calculations [15][16][17][18][19][20][21][22][23][24][25][26][27] agree with lower values between 3.1 and 4.6 kcal·mol -1 . Discrepancies originate from the difficulty of describing the complex multidimensional dynamics of this proton tunnelling.…”

Section: Introductionsupporting

confidence: 79%

Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices

Trivella¹,

Coussan²,

Chiavassa³

et al. 2006

Low Temperature Physics

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Structure and reactivity of the eight enolic forms (one chelated and seven non-chelated) of malonaldehyde and acetylacetone are compared through theoretical and experimental data. Ground-state geometries, energies, and vibrational frequencies are calculated with the B3LYP/6-311++G(2d,2p) model chemistry. The electronic delocalisation as well as the cis/trans rotamer properties are analysed. The hydrogen bond strength of the chelated forms can be estimated by the energy difference between chelated and non-chelated forms, and its enhancement due to methyl-induced electron release is estimated at 1.7 kcal·mol -1 . UV-and IR-induced reactivity of molecules isolated in nitrogen matrices is studied by means of FT-IR spectrometry. Interconversion between rotamers is the main process observed for both molecules, only some among the seven non-chelated forms being created.PACS: 36.20.Ng, 31.15.Ar

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Section: Introductionsupporting

confidence: 79%

Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices

Trivella¹,

Coussan²,

Chiavassa³

et al. 2006

Low Temperature Physics

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“…In addition, as demonstrated for simpler molecular systems [15][16][17], the coupling between large amplitude PT with small amplitude vibrations has been observed in enzymes by isotopic substitution of the molecular skeleton in the vicinity of the active HBs [18].…”

mentioning

confidence: 82%

Measurement of Proton Tunneling in Short Hydrogen Bonds in Single Crystals of 3,5 Pyridinedicarboxylic Acid Using Nuclear Magnetic Resonance Spectroscopy

et al. 2014

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. (2014) 'Measurement of proton tunneling in short hydrogen bonds in single crystals of 3,5 pyridinedicarboxylic acid using nuclear magnetic resonance spectroscopy.', Physical review letters., 113 (1). 018301.Further information on publisher's website:http://dx.doi.org/10.1103/PhysRevLett.113.018301Publisher's copyright statement:Reprinted with permission from the American Physical Society: Phys. Rev. Lett. 113, 018301 c (2014) by the American Physical Society. Readers may view, browse, and/or download material for temporary copying purposes only, provided these uses are for noncommercial personal purposes. Except as provided by law, this material may not be further reproduced, distributed, transmitted, modi ed, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details.

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“…Since then the determination of the ground state tunneling splitting of MA has been the focus of several studies ranging from reduced dimensionality quantum calculations 7,8 to elaborate full-dimensional semiclassical treatments. [9][10][11][12][13][14][15][16][17] Most of these studies employed MA as a test case for method development measuring the accuracy of the calculation by comparing the computed value of the ground state splitting with the experimental one.…”

Section: Introductionmentioning

confidence: 99%

The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations

Coutinho-Neto

Viel

Manthe

2004

The Journal of Chemical Physics

123

102

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Benchmark calculations of the tunneling splitting in malonaldehyde using the full dimensional potential proposed by Yagi et al. [J. Chem. Phys. 115, 10647 (2001)] are reported. Two exact quantum dynamics methods are used: the multiconfigurational time-dependent Hartree (MCTDH) approach and the diffusion Monte Carlo based projection operator imaginary time spectral evolution (POITSE) method. A ground state tunneling splitting of 25.7±0.3 cm−1 is calculated using POITSE. The MCTDH computation yields 25 cm−1 converged to about 10% accuracy. These rigorous results are used to evaluate the accuracy of approximate dynamical approaches, e.g., the instanton theory.

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Tunneling splittings in vibrational spectra of non-rigid molecules

Cited by 73 publications

References 72 publications

Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices

Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices

Measurement of Proton Tunneling in Short Hydrogen Bonds in Single Crystals of 3,5 Pyridinedicarboxylic Acid Using Nuclear Magnetic Resonance Spectroscopy

The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations

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