Close coupling results for inelastic collisions of NH3 and Ar. A stringent test of a spectroscopic potential

Sanden, G. C. M. van der; Wormer, Paul E. S.; Avoird, Ad van der; Schmuttenmaer, Charles A.; Saykally, Richard J.

doi:10.1016/0009-2614(94)00685-7

Cited by 9 publications

(6 citation statements)

References 10 publications

(18 reference statements)

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“…While important discrepancies with the experimental data were observed, it was noted that these could be partly resolved by scaling a single term in the expansion of the PES by a constant factor. Integral and differential cross sections for rotational excitation and inversion of NH 3 in collisions with Ar were also computed with this potential, [20][21][22][23] and reasonable agreement with experimental data was found. A third PES developed at the MP4 level by Tao and Klemperer 24 confirmed the main features of the previous intermolecular potential.…”

Section: Introductionsupporting

confidence: 54%

Potential energy surface and bound states of the NH3–Ar and ND3–Ar complexes

Loreau

Liévin

Scribano

et al. 2014

The Journal of Chemical Physics

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Interaction of the NO 3pπ Rydberg state with Ar: Potential energy surfaces and spectroscopy J. Chem. Phys. 138, 214313 (2013) A new, four-dimensional potential energy surface for the interaction of NH 3 and ND 3 with Ar is computed using the coupled-cluster method with single, double, and perturbative triple excitations and large basis sets. The umbrella motion of the ammonia molecule is explicitly taken into account. The bound states of both NH 3 -Ar and ND 3 -Ar are calculated on this potential for total angular momentum values from J = 0 to 10, with the inclusion of Coriolis interactions. The energies and splittings of the rovibrational levels are in excellent agreement with the extensive high-resolution spectroscopic data accumulated over the years in the infrared and microwave regions for both complexes, which demonstrates the quality of the potential energy surface. © 2014 AIP Publishing LLC.

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Section: Introductionsupporting

confidence: 54%

Potential energy surface and bound states of the NH3–Ar and ND3–Ar complexes

Loreau

Liévin

Scribano

et al. 2014

The Journal of Chemical Physics

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“…Literature on higher-dimensional anharmonic vibrational calculations of non-covalent clusters based on ab initio correlated calculations includes a variational six-dimensional intermolecular vibrational frequency calculation for the adenine...thymine Watson-Crick base pair 124 and a twelve-dimensional vibrational frequency calculation for the water dimer by perturbation theory 125 . Also, a six-dimensional frequency calculation for the water dimer based on various empirical potentials was reported recently by LeForestier et al 66 Other rigorous treatments of vibrations in clusters have also been reported [126][127][128][129] . Harmonic and anharmonic vibration frequencies were determined for the guanine...cytosine complex and compared with gas-phase IR-UV double resonance spectral data.…”

Section: Vibrational Frequenciesmentioning

confidence: 91%

The World of Non-Covalent Interactions: 2006

Hobza¹,

Zahradník²,

Müller‐Dethlefs³

2006

Collect. Czech. Chem. Commun.

244

235

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The review focusses on the fundamental importance of non-covalent interactions in nature by illustrating specific examples from chemistry, physics and the biosciences. Laser spectroscopic methods and both ab initio and molecular modelling procedures used for the study of non-covalent interactions in molecular clusters are briefly outlined. The role of structure and geometry, stabilization energy, potential and free energy surfaces for molecular clusters is extensively discussed in the light of the most advanced ab initio computational results for the CCSD(T) method, extrapolated to the CBS limit. The most important types of non-covalent complexes are classified and several small and medium size non-covalent systems, including H-bonded and improper H-bonded complexes, nucleic acid base pairs, and peptides and proteins are discussed with some detail. Finally, we evaluate the interpretation of experimental results in comparison with state of the art theoretical models: this is illustrated for phenol...Ar, the benzene dimer and nucleic acid base pairs. A review with 270 references.

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“…Literature on higher-dimensional anharmonic vibrational calculations of noncovalent clusters based on ab initio correlated calculations includes a variational six-dimensional intermolecular vibrational frequency calculation for the adenine···thymine Watson−Crick base pair and a 12-dimensional vibrational frequency calculation for the water dimer by perturbation theory . Also, a six-dimensional frequency calculation for the water dimer based on various empirical potentials was reported recently by LeForestier et al Other rigorous treatments of vibrations in clusters were reported. − …”

Section: B Vibrational Frequenciesmentioning

confidence: 99%