Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer.

@article{Sarka2017RovibrationalQD,
  title={Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer.},
  author={J{\'a}nos Sarka and Attila G. Cs{\'a}sz{\'a}r and Edit M{\'a}tyus},
  journal={Physical chemistry chemical physics : PCCP},
  year={2017},
  volume={19 23},
  pages={
          15335-15345
        }
}
Rovibrational states of four dimers formed by the light and the heavy isotopologues of the methane and water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level pattern characteristic to all systems studied is analyzed employing two models of a dimer: the rigidly rotating complex and the coupled system of two rigidly rotating monomers. The rigid-rotor model highlights the presence of rovibrational sequences corresponding to… 

Figures and Tables from this paper

Bound and unbound rovibrational states of the methane-argon dimer

ABSTRACT Peculiarities of the intermolecular rovibrational quantum dynamics of the methane-argon complex are studied using a new, ab initio potential energy surface [Y.N. Kalugina, S.E. Lokshtanov,

Rovibrational Resonances in H 2 He +

The nuclear dynamics of the metastable H2He + complex is explored by symmetry considerations and angular momentum addition rules as well as by accurate quantum chemical computations with complex

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states.

The PESs developed for the three possible dimers of the methane and water molecules were used in variational quantum nuclear motion computations and the resulting vibrational transitions are in excellent agreement with available high-resolution spectroscopic data.

Exact quantum dynamics developments for floppy molecular systems and complexes.

Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered

Calculation of rovibrational eigenstates of H3+ using ScalIT

H3+ is a key player in molecular astrophysics, appearing in the interstellar medium and in the atmospheres of gas giants. It also plays an important role in star formation, and it has also been

Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates.

Good results are obtained for several fundamental and combination bands in comparison with jet-cooled vibrational spectroscopy experiments, but the description of the ν8 and ν9 fundamental vibrations appears to be problematic.

Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions.

The full-dimensional potential energy surface correctly describes the dissociation of the system, which together with further development of the variational (ro)vibrational methodology opens a route to the study of the role of dispersion forces in the excited methane vibrations and the energy transfer from the intra- to the intermolecular vibrational modes.

Non-adiabatic mass correction to the rovibrational states of molecules: Numerical application for the H 2 + molecular ion.

  • E. Mátyus
  • Physics, Chemistry
    The Journal of chemical physics
  • 2018
General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed

A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems.

The quasi-variational quantum chemical protocol and code GENIUSH [E. Mátyus et al., J. Chem. Phys. 130, 134112 (2009) and C. Fábri et al., J. Chem. Phys. 134, 074105 (2011)] has been augmented with

References

SHOWING 1-10 OF 37 REFERENCES

Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.

Rovibrational quantum nuclear motion computations, with J = 0, 1, and 2, are reported for the intermolecular degrees of freedom of the methane-water dimer, where J is the quantum number describing

CH+5: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule.

It is shown that standard concepts to describe rotational quantum states of molecules can not be applied to CH5+ or any other fluxional system of the type ABn or Bn with n > 4 due to fundamental symmetry reasons, and the ro-vibrational states ofCH5+ display a unique level scheme, which results from a complex entanglement of rotational and tunneling motions.

Collective Molecular Superrotation: A Model for Extremely Flexible Molecules Applied to Protonated Methane.

A five-dimensional rigid rotor model, with states characterized by two generalized angular momentum quantum numbers and a rotational constant B, that predicts the lowest energy states of the prototypical, extremely flexible molecule, CH_{5}^{+}.

Complex rovibrational dynamics of the Ar·NO+ complex.

Rotational-vibrational states of the Ar·NO+ cationic complex are computed, below, above, and well above the complex's first dissociation energy, using variational nuclear motion and close-coupling scattering computations, allowing the interpretation of the scarcely available experimental results about the intermonomer vibrational motion of the complex.

Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond.

These findings imply that scanning the PES of a very weakly bound noncovalent system, while neglecting intramolecular distortions, is a reasonable approximation for points other than the minima.

A model for the energy levels of rare gas–spherical top van der Waals complexes

A model for the rovibrational energy levels of a complex formed between a rare gas atom and a spherical top molecule is developed, specifically for a tetrahedral XY4 molecule in its ground and its

Potential energy surface and second virial coefficient of methane-water from ab initio calculations.

Six-dimensional intermolecular potential energy surfaces (PESs) for the interaction of CH4 with H2O are presented, obtained from ab initio calculations using symmetry-adapted perturbation theory

Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule.

The precise computed averageInternuclear, inverse internuclear, rms amplitude, and anharmonicity parameters could support a future gas electron diffraction (GED) investigation, though water isotopologues are far from being ideal species for GED analyses.

Atom–asymmetric top van der Waals complexes: Angular momentum coupling in Ar–H2O

A model for the vibrational states of atom–asymmetric top van der Waals complexes is developed, based on hindered rotation of the asymmetric top in the complex. The pattern of energy levels expected

Communication: rigidity of the molecular ion H(+)(5).

The structure of the rovibrational energy levels of H(+)(5) proves that this is a prototypical astructural molecule: the rotational and vibrational level spacings are of the same order of magnitude and the level structure drastically deviates from that computed via perturbed rigid-rotor and harmonic-oscillator models.