First theoretical global line lists of ethylene (12C2H4) spectra for the temperature range 50−700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres

Global frequency and intensity analysis of the ν10/ν7/ν4/ν12 band system of 12 C 2 H 4 at 10 μm using the D 2h Top Data System

(2016) A. Alkadrou et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Accurate 12D dipole moment surfaces of ethylene

(2015) Thibault Delahaye et al.   CHEMICAL PHYSICS LETTERS

Titan’s atmosphere as observed by Cassini/VIMS solar occultations: CH4, CO and evidence for C2H6 absorption

(2015) Luca Maltagliati et al.   ICARUS

The hybrid A / B type ν 12 band of trans -ethylene-1,2- d 2 by high-resolution Fourier transform infrared spectroscopy

(2015) T.L. Tan et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Rovibrational analysis of the ethylene isotopologue 13 C 2 D 4 by high-resolution Fourier transform infrared spectroscopy

(2015) T.L. Tan et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

First Predictions of Rotationally Resolved Infrared Spectra of Dideuteromethane (12CH2D2) From Potential Energy and Dipole Moment Surfaces

(2015) Michaël Rey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces

(2015) Michaël Rey et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

High resolution ro-vibrational analysis of interacting bands ν 4 , ν 7 , ν 10 , and ν 12 of 13 C 2 H 4

(2015) O.N. Ulenikov et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

THEORETICAL HOT METHANE LINE LISTS UP TOT= 2000 K FOR ASTROPHYSICAL APPLICATIONS

(2014) M. Rey et al.   ASTROPHYSICAL JOURNAL

Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations

(2014) Michaël Rey et al.   JOURNAL OF CHEMICAL PHYSICS

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

(2014) Thibault Delahaye et al.   JOURNAL OF CHEMICAL PHYSICS

High order dipole moment surfaces of PH3 and ab initio intensity predictions in the Octad range

(2014) A.V. Nikitin et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

High-resolution FTIR analysis and rotational constants for the ν12 band of ethylene-1-13C (13C12CH4)

(2014) M.G. Gabona et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Coriolis interaction of the ν2+ν12 band with ν2+2ν10 of cis-C2H2D2 by high resolution FTIR spectroscopy

(2014) M.G. Gabona et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Improved ground state and ν12=1 state rovibrational constants for ethylene-13C2 (13C2H4)

(2014) M.G. Gabona et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)

(2014) Jun Li et al.   Journal of Physical Chemistry Letters

High temperature partition functions and thermodynamic data for ammonia and phosphine

(2014) Clara Sousa-Silva et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Self-broadening coefficients and improved line intensities for the ν7 band of ethylene near 10.5μm, and impact on ethylene retrievals from Jungfraujoch solar spectra

(2014) J. Vander Auwera et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Reliable infrared line lists for 13 CO2 isotopologues up to E′=18,000cm−1 and 1500K, with line shape parameters

(2014) Xinchuan Huang (黄新川) et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

ExoMol line lists – IV. The rotation–vibration spectrum of methane up to 1500 K

(2014) Sergei N. Yurchenko et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Molecular opacities for exoplanets

(2014) P. F. Bernath   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Does the “Reef Structure” at the Ozone Transition State towards the Dissociation Exist? New Insight from Calculations and Ultrasensitive Spectroscopy Experiments

(2014) Vl. G. Tyuterev et al.   PHYSICAL REVIEW LETTERS

Spectroscopy of planetary atmospheres in our Galaxy

(2013) Giovanna Tinetti et al.   ASTRONOMY AND ASTROPHYSICS REVIEW

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

(2013) Vladimir G. Tyuterev et al.   JOURNAL OF CHEMICAL PHYSICS

Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame

(2013) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Predictions for methane spectra from potential energy and dipole moment surfaces: Isotopic shifts and comparative study of 13CH4 and 12CH4

(2013) Michaël Rey et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Accurate Spectroscopic Models for Methane Polyads Derived from a Potential Energy Surface Using High-Order Contact Transformations

(2013) Vladimir Tyuterev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High resolution spectroscopic study of C2H4: Re-analysis of the ground state and , , , and vibrational bands

(2013) O.N. Ulenikov et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Semi-empirical 12C16O2 IR line lists for simulations up to 1500K and 20,000cm−1

(2013) Xinchuan Huang et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

MeCaSDa and ECaSDa: Methane and ethene calculated spectroscopic databases for the virtual atomic and molecular data centre

(2013) Yaye Awa Ba et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The HITRAN2012 molecular spectroscopic database

(2013) L.S. Rothman et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Computing rovibrational levels of polyatomic molecules with polyspherical coordinates and a contracted basis built with aK-independent vibrational primitive basis

(2013) Xiao-Gang Wang et al.   MOLECULAR PHYSICS

First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm−1

(2013) Michaël Rey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

HOT METHANE LINE LISTS FOR EXOPLANET AND BROWN DWARF ATMOSPHERES

(2012) Robert J. Hargreaves et al.   ASTROPHYSICAL JOURNAL

An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial 12C16O2 infrared line list

(2012) David W. Schwenke et al.   JOURNAL OF CHEMICAL PHYSICS

Complete nuclear motion Hamiltonian in the irreducible normal mode tensor operator formalism for the methane molecule

(2012) Michaël Rey et al.   JOURNAL OF CHEMICAL PHYSICS

High-resolution FTIR spectroscopic analysis of the Coriolis interaction in the ν7+ν8 band of ethylene-cis-d2 (cis-C2H2D2)

(2012) T.L. Tan et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Absolute line intensities for ethylene from 1800 to 2350cm−1

(2012) A. Ben Hassen et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Extension of the MIRS computer package for the modeling of molecular spectra: From effective to full ab initio ro-vibrational Hamiltonians in irreducible tensor form

(2012) A.V. Nikitin et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Multimode calculations of rovibrational energies of C2H4and C2D4

(2012) Stuart Carter et al.   MOLECULAR PHYSICS

Mechanism for the formation of benzene in the Titan’s atmosphere: A theoretical study on the mechanism of reaction

(2012) Yuhong Yang et al.   Computational and Theoretical Chemistry

Ab initio effective rotational Hamiltonians: A comparative study

(2011) P. Cassam-Chenaï et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections

(2011) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3

(2011) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

(2011) Lorenzo Lodi et al.   JOURNAL OF CHEMICAL PHYSICS

Absolute line intensities and self-broadened half-width coefficients in the ethylene-1-13C bands in the 700–1190cm−1 region

(2011) J.-M. Flaud et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

The 2009 edition of the GEISA spectroscopic database

(2011) N. Jacquinet-Husson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The high-resolution infrared spectrum of ethylene in the 1800–2350 cm−1spectral region

(2011) W.J. Lafferty et al.   MOLECULAR PHYSICS

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

(2010) Attila G. Császár et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

High-resolution spectroscopy and preliminary global analysis of C–H stretching vibrations of C2H4 in the 3000 and 6000cm−1 regions

(2010) M.A. Loroño Gonzalez et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Ab initioro-vibrational Hamiltonian in irreducible tensor formalism: a method for computing energy levels from potential energy surfaces for symmetric-top molecules

(2010) M. Rey et al.   MOLECULAR PHYSICS

High resolution study of the ν5+ ν12band of C2H4

(2010) O.N. Ulenikov et al.   MOLECULAR PHYSICS

A ground-based near-infrared emission spectrum of the exoplanet HD 189733b

(2010) Mark R. Swain et al.   NATURE

Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?

(2010) Péter G. Szalay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio modeling of molecular IR spectra of astrophysical interest: application to CH4

(2009) R. Warmbier et al.   ASTRONOMY & ASTROPHYSICS

Analysis of Cassini/CIRS limb spectra of Titan acquired during the nominal mission

(2009) Sandrine Vinatier et al.   ICARUS

Vibration energy levels of the PH3, PH2D, and PHD2 molecules calculated from high order potential energy surface

(2009) Andrei V. Nikitin et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE

(2009) Stuart Carter et al.   JOURNAL OF CHEMICAL PHYSICS

High resolution analysis of the ethylene-1-13C spectrum in the 8.4–14.3-μm region

(2009) J.-M. Flaud et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Infrared Spectra of C2H6, C2H4, C2H2, and CO2Aerosols Potentially Formed in Titan’s Atmosphere†

(2009) Chia C. Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Variationally ComputedT= 300 K Line List for NH3†

(2009) Sergei N. Yurchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temporally varying ethylene emission on Jupiter

(2008) Paul N. Romani et al.   ICARUS

Line positions and intensities in the band of ethylene near : An experimental and theoretical study

(2008) M. Rotger et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER