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

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

(2014) M. Rey et al.   ASTROPHYSICAL JOURNAL

Spectroscopy of planetary atmospheres in our Galaxy

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

New dipole moment surfaces of methane

(2013) Andrei V. Nikitin et al.   CHEMICAL PHYSICS LETTERS

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

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

The WKLMC empirical line lists (5852–7919cm−1) for methane between 80K and 296K: “Final” lists for atmospheric and planetary applications

(2013) A. Campargue 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

Methane line parameters in the HITRAN2012 database

(2013) L.R. Brown 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

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

ISOTOPIC RATIOS IN TITAN's METHANE: MEASUREMENTS AND MODELING

(2012) C. A. Nixon et al.   ASTROPHYSICAL JOURNAL

HOT METHANE LINE LISTS FOR EXOPLANET AND BROWN DWARF ATMOSPHERES

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

The application of new methane line absorption data to Gemini-N/NIFS and KPNO/FTS observations of Uranus’ near-infrared spectrum

(2012) P.G.J. Irwin et al.   ICARUS

Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues

(2012) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE

(2012) Stuart Carter et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio calculation of the rotational spectrum of methane vibrational ground state

(2012) P. Cassam-Chenaï 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

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

Preliminary modeling of CH3D from 4000 to 4550cm−1

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

Comparison of line-by-line and band models of near-IR methane absorption applied to outer planet atmospheres

(2011) L.A. Sromovsky et al.   ICARUS

Ab initio effective rotational Hamiltonians: A comparative study

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

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

(2011) Filip Holka et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

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

The CH3D absorption spectrum in the 1.58μm transparency window of methane: Empirical line lists at 81K and 294K and temperature dependence

(2011) Yan Lu et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Applications of a new set of methane line parameters to the modeling of Titan’s spectrum in the 1.58μm window

(2011) Catherine de Bergh et al.   PLANETARY AND SPACE SCIENCE

Rotational and vibrational energy levels of methane calculated from a new potential energy surface

(2010) Andrei V. Nikitin et al.   CHEMICAL PHYSICS LETTERS

GOSAT-2009 methane spectral line list in the 5550–6236cm−1 range

(2010) A.V. Nikitin et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

First assignment of the 5ν4 and ν2+4ν4 band systems of 12CH4 in the 6287–6550cm−1 region

(2010) A.V. Nikitin 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 infrared spectroscopy and global vibrational analysis for the CH3D and CHD3isotopomers of methane

(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

Direct absorption transitions to highly excited polyads 8, 10, and 12 of methane

(2010) D. A. Sadovskií et al.   PHYSICAL REVIEW A

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

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

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

An Approach to Include the Effects of Diffuse Functions in Potential Energy Surface Calculations†

(2009) Xinchuan Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cavity ring down absorption at low temperatures: C–H spectra (Δυ = 1–6) of CH3D and C–H overtones (Δυ = 5, 6) of CH2D2and CH4

(2009) Yasnahir Perez-Delgado et al.   MOLECULAR PHYSICS