A highly accurate ab initio potential energy surface for methane

Global analysis of the high temperature infrared emission spectrum of 12CH4 in the dyad (ν2/ν4) region

(2016) Badr Amyay et al.   JOURNAL OF CHEMICAL PHYSICS

The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

(2016) Jonathan Tennyson et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Analyses and modeling of the 12 CH 4 spectrum at 80 K between 6539 and 6800 cm −1

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

Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm−1)

(2016) Michaël Rey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A global potential energy surface and dipole moment surface for silane

(2015) Alec Owens et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame

(2015) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio vibrational energies of methyl chloride

(2015) Alec Owens et al.   JOURNAL OF CHEMICAL PHYSICS

An empirical line list for methane in the 1.25μm transparency window

(2015) Serge Béguier et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

An empirical line list for methane near 1µm (9028–10,435cm−1)

(2015) S. Béguier et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

(2015) Moumita Majumder et al.   MOLECULAR PHYSICS

Methane and ammonia in the near-infrared spectra of late-T dwarfs

(2015) J. I. Canty et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Survey of the high resolution infrared spectrum of methane (12CH4 and 13CH4): Partial vibrational assignment extended towards 12 000 cm−1

(2014) O. N. Ulenikov et al.   JOURNAL OF CHEMICAL PHYSICS

Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization

(2014) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Empirical determination of low J values of 13 CH 4 transitions from jet cooled and 80 K cell spectra in the icosad region (7170–7367 cm −1 )

(2014) O. Votava 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

Spectrum of hot methane in astronomical objects using a comprehensive computed line list

(2014) Sergei N. Yurchenko et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical rotation-vibration spectrum of thioformaldehyde

(2013) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

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

Vibrational transition moments of CH4 from first principles

(2013) Sergei N. Yurchenko et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

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

High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4

(2013) A. V. Nikitin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An empirical line list for methane in the 1.26–1.71μm region for planetary investigations (T=80–300K). Application to Titan

(2012) Alain Campargue et al.   ICARUS

Accurateab initiopotential energy surface and vibration-rotation energy levels of hydrogen peroxide

(2012) Paweł Małyszek et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Refinements of the WKMC empirical line lists (5852–7919cm−1) for methane between 80K and 296K

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

Reinvestigation of the ν2 + 2ν3subband in the overtone icosad of12CH4using cavity ring-down (CRD) spectroscopy of a supersonic jet expansion

(2012) Carine Manca Tanner et al.   MOLECULAR PHYSICS

ExoMol: molecular line lists for exoplanet and other atmospheres

(2012) Jonathan Tennyson et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

High-level ab initio potential energy surfaces and vibrational energies of H2CS

(2011) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

(2011) Sergei N. Yurchenko et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

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 absorption spectrum of methane at 80 and 294K in the icosad (6717–7589cm−1): Improved empirical line lists, isotopologue identification and temperature dependence

(2011) Le Wang et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The 1.28 μm transparency window of methane (7541–7919 cm−1): empirical line lists and temperature dependence (80 K–300 K)

(2011) D. Mondelain et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

High sensitivity absorption spectroscopy of methane at 80K in the 1.58μm transparency window: Temperature dependence and importance of the CH3D contribution

(2010) L. Wang et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

The 1.58μm transparency window of methane (6165–6750cm−1): Empirical line list and temperature dependence between 80 and 296K

(2010) L. Wang 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

Accurate determination of low state rotational quantum numbers (J < 4) from planar-jet and liquid nitrogen cell absorption spectra of methane near 1.4 micron

(2010) Ondřej Votava 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

Mode by Mode CW-CRDS at 80 K: Application to the 1.58 μm transparency window of CH 4

(2009) Samir Kassi et al.   CHEMICAL PHYSICS LETTERS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

A Variationally ComputedT= 300 K Line List for NH3†

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

Experimental low energy values of CH4 transitions near 1.33μm by absorption spectroscopy at 81K

(2009) Ella Sciamma-O’Brien et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Temperature dependence of the absorption spectrum of CH4 by high resolution spectroscopy at 81K: (II) The icosad region (1.49–1.30μm)

(2009) Alain Campargue et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800cm−1

(2008) S. Albert et al.   CHEMICAL PHYSICS

Vibrational energies of PH3 calculated variationally at the complete basis set limit

(2008) Roman I. Ovsyannikov et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

(2008) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS

The near-infrared (1.30–1.70 μm) absorption spectrum of methane down to 77 K

(2008) Samir Kassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS