Methanol and deuterated species: Infrared data, valence force field, rotamers, and conformation

Serrallach, A.; Meyer, Rolf; Günthard, Hs. H.

doi:10.1016/0022-2852(74)90008-3

Cited by 341 publications

(144 citation statements)

References 25 publications

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“…The results obtained for the geometric parameters and vibrational frequencies are displayed in Tables I and II together with the experimental results taken from the literature. 43,44 In general we note good agreements for the structural parameters, the discrepancies being smaller than 0.02 Å for the bond lengths and smaller than 1°for the angles. The agreement is also good for the vibrational frequencies, exception made to the lowest frequency OH torsion mode, for which the calculated frequency is 15% larger than the experimental value.…”

Section: Resultsmentioning

confidence: 73%

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Dutra

Castro

Fonseca

et al. 2010

The Journal of Chemical Physics

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Basis set convergence of the coupled-cluster correction, MP2CCSD(T): Best practices for benchmarking noncovalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases J. Chem. Phys. 135, 194102 (2011) The electronic spectrum of the previously unknown HAsO transient molecule J. Chem. Phys. 135, 184308 (2011) Accurate ab initio ro-vibronic spectroscopy of the 2 CCN radical using explicitly correlated methods J. Chem. Phys. 135, 144309 (2011) Ab initio investigation of titanium hydroxide isomers and their cations, TiOH0, + and HTiO0, + J. Chem. Phys. 135, 144111 (2011) Additional information on J. Chem. Phys. In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general important for both electronic contribution and vibrational corrections. The role played by the anharmonicities on the calculations of the vibrational corrections has also been analyzed and the obtained results indicate that the anharmonic terms are important for the dc-Pockels and dc-Kerr effects. For the other nonlinear optical properties studied the double-harmonic approximation is found to be suitable. Comparison to available experimental result in gas phase for the dc-second harmonic generation second hyperpolarizability shows a very good agreement with the electronic contribution calculated here while our total value is 14% larger than the experimental value.

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Section: Resultsmentioning

confidence: 73%

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Dutra

Castro

Fonseca

et al. 2010

The Journal of Chemical Physics

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“…The PBE density functional was selected, since previous research from our group showed that this functional can yield satisfactory results for spin-spin coupling calculations involving mercury atoms. [10,15] To choose the MD time step, we considered that the OÀH stretch in methanol has the highest vibrational frequency (3682 cm À1 ) [47] in our samples, corresponding to roughly a 9 fs period time (1 fs = 41 au). We replaced all hydrogen atoms with deuterium, increasing the period time to roughly 13 fs.…”

Section: Methodsmentioning

confidence: 99%

Modeling of Heavy‐Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of HgC Coupling Constants

Zheng

Autschbach

2010

Chemistry A European J

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Ab initio molecular dynamics (MD) and relativistic density functional NMR methods were applied to calculate the one-bond Hg-C NMR indirect nuclear spin-spin coupling constants (J) of [Hg(CN)(2) ] and [CH(3) HgCl] in solution. The MD averages were obtained as J((199) Hg-(13) C)=3200 and 1575 Hz, respectively. The experimental Hg-C spin-spin coupling constants of [Hg(CN)(2) ] in methanol and [CH(3) HgCl] in DMSO are 3143 and 1674 Hz, respectively. To deal with solvent effects in the calculations, finite "droplet" models of the two systems were set up. Solvent effects in both systems lead to a strong increase of the Hg-C coupling constant. From a relativistic natural localized molecular orbital (NLMO) analysis, it was found that the degree of delocalization of the Hg 5d(σ) nonbonding orbital and of the HgC bonding orbital between the two coupled atoms, the nature of the trans Hg-C/Cl bonding orbital, and the s character of these orbitals, exhibit trends upon solvation of the complexes that, when combined, lead to the strong increase of J(Hg-C).

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“…The bands observed in the RAIR spectrum of the monolayer, at 1045 and 3260 cm Ϫ1 , can be assigned by comparison with previous data for CH 3 OH adsorbed on metal surfaces [15][16][17]19,[21][22][23][24][25]27,29,[32][33][34][35] and in an Ar matrix. 37 The bands are assigned to the symmetric C-O stretch and symmetric O-H stretch of CH 3 OH, respectively. Since these bands are not shifted, compared to those seen for higher exposures of CH 3 OH ͑Fig.…”

Section: A Rairs Experimentsmentioning

confidence: 99%

Reflection absorption infrared spectroscopy and temperature programmed desorption investigations of the interaction of methanol with a graphite surface

Bolina

Wolff

Brown

2005

The Journal of Chemical Physics

129

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Reflection absorption infrared spectroscopy and temperature programmed desorption investigations of the interaction of methanol with a graphite surface Copyright and reuse:Sussex Research Online is a digital repository of the research output of the University.Copyright and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable, the material made available in SRO has been checked for eligibility before being made available.Copies of full text items generally can be reproduced, displayed or performed and given to third parties in any format or medium for personal research or study, educational, or not-for-profit purposes without prior permission or charge, provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way. Reflection absorption infrared spectroscopy ͑RAIRS͒ and temperature programmed desorption ͑TPD͒ have been used to investigate the adsorption of methanol (CH 3 OH) on the highly oriented pyrolytic graphite ͑HOPG͒ surface. RAIRS shows that CH 3 OH is physisorbed at all exposures and that crystalline CH 3 OH can be formed, provided that the surface temperature and coverage are high enough. It is not possible to distinguish CH 3 OH that is closely associated with the HOPG surface from CH 3 OH adsorbed in multilayers using RAIRS. In contrast, TPD data show three peaks for the desorption of CH 3 OH. Initial adsorption leads to the observation of a peak assigned to the desorption of a monolayer. Subsequent adsorption leads to the formation of multilayers on the surface and two TPD peaks are observed which can be assigned to the desorption of multilayer CH 3 OH. The first of these shows a fractional order desorption, assigned to the presence of hydrogen bonding in the overlayer. The higher temperature multilayer desorption peak is only observed following very high exposures of CH 3 OH to the surface and can be assigned to the desorption of crystalline CH 3 OH.

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Methanol and deuterated species: Infrared data, valence force field, rotamers, and conformation

Cited by 341 publications

References 25 publications

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Modeling of Heavy‐Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of HgC Coupling Constants

Reflection absorption infrared spectroscopy and temperature programmed desorption investigations of the interaction of methanol with a graphite surface

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