Search Results - "Tyuterev, Vladimir"

Accurate Theoretical Methane Line Lists in the Infrared up to 3000 K and Quasi-continuum Absorption/Emission Modeling for Astrophysical Applications by Rey, Michael, Nikitin, Andrei V., Tyuterev, Vladimir G.

“…Modeling atmospheres of hot exoplanets and brown dwarfs requires high-T databases that include methane as the major hydrocarbon. We report a complete…”
Get full text

High Resolution Infrared Spectroscopy in Support of Ozone Atmospheric Monitoring and Validation of the Potential Energy Function by Barbe, Alain, Mikhailenko, Semen, Starikova, Evgeniya, Tyuterev, Vladimir

“…The first part of this review is a brief reminder of general information concerning atmospheric ozone, particularly related to its formation, destruction,…”
Get full text

First-Principles Computed Rate Constant for the O + O 2 Isotopic Exchange Reaction Now Matches Experiment by Guillon, Gregoire, Honvault, Pascal, Kochanov, Roman, Tyuterev, Vladimir G

“…We show, by performing exact time independent quantum molecular scattering calculations, that the quality of the ground electronic state global potential…”
Get full text

Accurate Spectroscopic Models for Methane Polyads Derived from a Potential Energy Surface Using High-Order Contact Transformations by Tyuterev, Vladimir, Tashkun, Sergei, Rey, Michael, Kochanov, Roman, Nikitin, Andrei, Delahaye, Thibault

“…A new spectroscopic model is developed for theoretical predictions of vibration–rotation line positions and line intensities of the methane molecule. Resonance…”
Get full text

The Role of Ozone Vibrational Resonances in the Isotope Exchange Reaction 16 O 16 O + 18 O → 18 O 16 O + 16 O: The Time-Dependent Picture by Yuen, Chi Hong, Lapierre, David, Gatti, Fabien, Kokoouline, Viatcheslav, Tyuterev, Vladimir G

“…We consider the time-dependent dynamics of the isotope exchange reaction in collisions between an oxygen molecule and an oxygen atom: O O + O → O O + O. A…”
Get full text

Correction to "The Role of Ozone Vibrational Resonances in the Isotope Exchange Reaction 16 O 16 O + 18 O → 16 O 18 O + 16 O: The Time-Dependent Picture" by Yuen, Chi Hong, Lapierre, David, Gatti, Fabien, Kokoouline, Viatcheslav, Tyuterev, Vladimir G

Get full text

First Full-Dimensional Potential Energy and Dipole Moment Surfaces of SF6 by Nikitin, Andrei V, Rey, Michael, Chizhmakova, Iana S, Tyuterev, Vladimir G

“…A 15-dimensional analytical form for the potential energy and dipole moment surfaces of the SF6 molecule in the ground electronic state is obtained using ab…”
Get full text

Total internal partition sums for the HITRAN2020 database by Gamache, Robert R., Vispoel, Bastien, Rey, Michaël, Nikitin, Andrei, Tyuterev, Vladimir, Egorov, Oleg, Gordon, Iouli E., Boudon, Vincent

“…•Total internal partition sums (TIPS) are reported for 178 isotopologues of 57 molecules important in planetary atmospheres.•TIPS are reported from 1 K to a…”
Get full text

S&MPO – An information system for ozone spectroscopy on the WEB by Babikov, Yurii L., Mikhailenko, Semen N., Barbe, Alain, Tyuterev, Vladimir G.

“…Spectroscopy and Molecular Properties of Ozone (“S&MPO”) is an Internet accessible information system devoted to high resolution spectroscopy of the ozone…”
Get full text

First Predictions of Rotationally Resolved Infrared Spectra of Dideuteromethane (12CH2D2) From Potential Energy and Dipole Moment Surfaces by Rey, Michaël, Nikitin, Andrei V, Tyuterev, Vladimir G

“…We report the variationally computed infrared spectrum of 12CH2D2 using our recent potential energy and dipole moment methane surfaces, which have been…”
Get full text

Reduced matrix elements for collisionally induced transitions of 12CH4 by Gamache, Robert R., Rey, Michaël, Vispoel, Bastien, Tyuterev, Vladimir G.

“…•Ab initio wavefunctions and energies for states of 12CH4.•Determination of reduced matrix elements (RMEs) for collisionally connected states for ground state…”
Get full text

MeCaSDa and ECaSDa: Methane and ethene calculated spectroscopic databases for the virtual atomic and molecular data centre by Ba, Yaye Awa, Wenger, Christian, Surleau, Romain, Boudon, Vincent, Rotger, Maud, Daumont, Ludovic, Bonhommeau, David A., Tyuterev, Vladimir G., Dubernet, Marie-Lise

“…Two spectroscopic relational databases, denoted MeCaSDa and ECaSDa, have been implemented for methane and ethene, and included in VAMDC (Virtual Atomic and…”
Get full text

Toward an Improved Ground State Potential Energy Surface of Ozone by Holka, Filip, Szalay, Péter G, Müller, Thomas, Tyuterev, Vladimir G

“…A systematic study of the ozone potential energy surface was performed by means of high level ab initio techniques. The methods include icMR-CISD and icMR-AQCC…”
Get full text

Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues by Holka, Filip, Szalay, Péter G, Fremont, Julien, Rey, Michael, Peterson, Kirk A, Tyuterev, Vladimir G

“…High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of…”
Get more information

Bifurcation effects and patterns in the vibrational excited states of isotopically substituted water by Mauguiere, Frederic, Tyuterev, Vladimir, Farantos, Stavros C.

“…[Display omitted] ► A mass dependent Potential Energy Surface for water molecule has been used in a periodic orbit bifurcation analysis. ► Symmetry breaking…”
Get full text

Predictions for methane spectra from potential energy and dipole moment surfaces: Isotopic shifts and comparative study of 13CH4 and 12CH4 by Rey, Michaël, Nikitin, Andrei V., Tyuterev, Vladimir G.

“…[Display omitted] •Qualitative and quantitative predictions for methane spectra (12CH4 and 13CH4).•Good agreement between the variational calculations and the…”
Get full text

High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models by Tyuterev, Vladimir, Tashkun, Sergey, Rey, Michael, Nikitin, Andrei

“…The paper describes methods and fast computational algorithm for building effective Hamiltonians in molecular physics using perturbative approach. Separations…”
Get full text

Non-adiabatic coupling in the ozone molecule by Alijah, Alexander, Lapierre, David, Tyuterev, Vladimir

“…The question whether a Berry phase should be included in the calculation of rovibronic states of the ozone molecule in its electronic ground state has been…”
Get full text

Accurate line intensities of methane from first-principles calculations by Nikitin, Andrei V., Rey, Michael, Tyuterev, Vladimir G.

“…•Theoretical calculation of methane spectral line intensities was reported.•Detailed comparison of calculated and observed intensities was…”
Get full text

Towards the intensity consistency of the ozone bands in the infrared range: Ab initio corrections to the S&MPO database by Tyuterev, Vladimir, Barbe, Alain, Mikhailenko, Semen, Starikova, Evgeniya, Babikov, Yurii

“…•About 40% of intensities in the “Spectroscopy and molecular properties of Ozone” (S&MPO) information system were corrected using ab initio dipole moment…”
Get full text