相关论文: Variational Vibrational States of Methanol (12D)

The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…

Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…

A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…

Methanol is observed in a wide range of astrophysical sources throughout the universe, and comprehensive databases of the millimeter and THz spectra of CH3OH and its principal isotopologues represent important tools for the astronomical…

Recently, the extremely sensitive torsion-rotation transitions in methanol have been used to set a tight constraint on a possible variation of the proton-to-electron mass ratio over cosmological time scales. In order to improve this…

We report on the using of torsion-rotational transitions in the CH3OH and (13)CH3OH molecules to evaluate possible variations of the physical constant mu=m_e/m_p - the electron-to-proton mass ratio - from spectral observations of emission…

Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described…

Methanol is an abundant molecule in space. The column density of CH$_3^{18}$OH is in some star-forming regions so high that the search for CH$_3^{17}$OH is promising. But only very few transition frequencies of CH$_3^{17}$OH with a…

All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential…

Numerical calculations of the sensitivity coefficients, Q_mu, of microwave molecular transitions in the ground torsion-rotation state of deuterated methanol (CH3OD, CD3OH, and CD3OD) to small variations in the fundamental physical constant…

The methanol molecule CH3OH has a complex microwave spectrum with a large number of very strong lines. This spectrum includes purely rotational transitions as well as transitions with contributions of the internal degree of freedom…

An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electronic structure theory. The torsional wavefunctions and PV…

Reported here are portions of the infrared absorption cross-section for methanol (CH$_3$OH) as measured by frequency-stabilized cavity ring-down spectroscopy (FS-CRDS) at wavelengths near $\lambda$ = 2.0 $\mu$m. High-resolution spectra of…

Torsion-rotation transitions in molecules exhibiting hindered internal rotation possess enhanced sensitivities to a variation of the proton-to-electron mass ratio. This enhancement occurs due to a cancellation of energies associated with…

The dramatic increase in sensitivity, spectral coverage and resolution of radio astronomical facilities in recent years has opened new possibilities for observation of chemical differentiation and isotopic fractionation in protostellar…

High-dispersion (channel width 0.015 km s^-1) laboratory spectroscopy of the torsion-rotation lines J_2 - J_1 (J = 2 - 6) in the ground torsional state (vt = 0) of the E-type methanol demonstrates multicomponent hyperfine splitting patterns…

The stretching and bending vibrations of methane are studied in the framework of a symmetry-adapted algebraic model. The model is based on the realization of the one-dimensional Morse potential in terms of a $U(2)$ algebra. For the 44…

Using the Haystack Observatory 37-m radio telescope we have undertaken a search for emission in the 2(0)-3(1)E rotational transition of methanol in its first torsionally excited state (v_t=1) at 44.9 GHz. We examined seven galactic sources…

Spectroscopic and structural properties of methoxymethyl radical (CH$_3$OCH$_2$, RDME) are determined using explicitly correlated ab initio methods. This radical of astrophysical and atmospheric relevance has not been fully characterized at…

We have started a measurement campaign of numerous methanol isotopologs in low-lying torsional states in order to provide extensive line lists for radio astronomical observations from an adequate spectroscopic model and to investigate how…