Rotationally resolved spectroscopy of a librational fundamental band of hydrogen fluoride tetramer

Blake, Thomas A.; Sharpe, Steven W.; Xantheas, Sotiris S.

doi:10.1063/1.481846

Cited by 23 publications

(15 citation statements)

References 80 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The pulsed supersonic expansion and tunable infrared laser systems used to obtain the jet-cooled spectrum in this work have been described in earlier papers, so only those details relevant to this experiment will be discussed [8][9][10][11][12]. Briefly, light from a lead-salt diode laser is mode filtered by a monochromator and then split sequentially by a three-step chopper mirror.…”

Section: Pnnl Measurementsmentioning

confidence: 99%

Assignment, fit, and theoretical discussion of the ν10 band of acetaldehyde near 509cm−1

Kleiner

Moazzen‐Ahmadi

McKellar

et al. 2008

Journal of Molecular Spectroscopy

View full text Add to dashboard Cite

Section: Pnnl Measurementsmentioning

confidence: 99%

Assignment, fit, and theoretical discussion of the ν10 band of acetaldehyde near 509cm−1

Kleiner

Moazzen‐Ahmadi

McKellar

et al. 2008

Journal of Molecular Spectroscopy

View full text Add to dashboard Cite

“…In the case of the tetramer and pentamer, however, there is still some debate. 23,24 X-ray and neutron diffraction experiments 25 have shown that solid HF tends to form infinite zig-zag chains with very large cooperative effects. Therefore, there must be an inversion of the relative stability of the cyclic and chain isomers as the aggregate grows.…”

Section: Introductionmentioning

confidence: 99%

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4)

Salvador

Szczȩśniak

2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

The differences between three previously defined counterpoise ͑CP͒ schemes for removing the BSSE in molecular complexes formed by more than two subunits have been assessed by CP-corrected geometry optimizations and frequency calculations for the hydrogen fluoride trimer and tetramer. The types of the functional counterpoise ͑FC͒ procedures included the site-site ͑SSFC͒, pairwise additive, and hierarchical Valiron-Mayer ͑VMFC͒ schemes. The latter approach takes into account the basis set extension of the dimers in the trimer, dimers and trimers in the tetramer, etc. The number of different calculations required to apply this counterpoise scheme increases very rapidly with the cluster size. The symmetry of the chosen systems makes the test of this approach computationally feasible. All the optimizations and frequency calculations have been carried out automatically using a new program that generates the necessary input files and repeatedly calls a slightly modified version of a Gaussian link. The results show that geometrical parameters, zero-point vibrational energies, and redshifts computed on the CP-corrected potential energy surfaces differ considerably from those evaluated on the uncorrected surfaces. The structural and energetic properties obtained with the conventional SSFC procedure are almost identical to those predicted by the more costly and complex VMFC method. Hence, the former seems to be more appropriate in the present case. Furthermore, symmetry-adapted perturbation theory calculations show the importance of computing the interaction energies at the CP-corrected geometries.

show abstract

“…The predicted B value for the tetramer is 0.1358 cm -1 (Maerker et al 1997). Data and analysis of the tetramer parallel band has been recently published (Blake et al 2000). We are presently extending our spectral searches for other intermolecular bands of (HF) n and (DF) n with n = 3-6.…”

Section: High Resolution Infrared Spectroscopy Of Small Molecular Clumentioning

confidence: 82%

Annual Report 2000. Chemical Structure and Dynamics

Colson¹,

McDowell²

2001

View full text Add to dashboard Cite

Cover Photo: An electron micrograph of a 1-micrometer-thick, nanoporous MgO film, demonstrating the effect of material synthesis using a molecular beam at a high angle of incidence. The beam impinges from the right at an incidence angle of 85°, forming a film consisting of an array of highly oriented, predominantly independent, columnar filaments tethered to the underlying substrate. The shadowing effect (the two areas where the MgO filaments are not observed) is due to small specs of dust on the substrate that act to block the deposition. CS&D researchers speculate that the largely independent filaments are responsible for the film's high-temperature stability and will facilitate transport of reagents within the film. Additionally, low energy electron diffraction and x-ray diffraction analyses reveal that the films are crystalline. These properties make the nanoporous MgO films good candidates for further studies in heterogeneous catalysis. Precise control of the composition and structure of nanoporous materials can lead to a more fundamental understanding of reac

show abstract

Rotationally resolved spectroscopy of a librational fundamental band of hydrogen fluoride tetramer

Cited by 23 publications

References 80 publications

Assignment, fit, and theoretical discussion of the ν10 band of acetaldehyde near 509cm−1

Assignment, fit, and theoretical discussion of the ν10 band of acetaldehyde near 509cm−1

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4)

Annual Report 2000. Chemical Structure and Dynamics

Contact Info

Product

Resources

About