Accurate ab initio vibrational energies of methyl chloride

Experimental studies, line-shape analysis and semi-empirical calculations of broadening coefficients for CH335Cl–CO2 submillimeter transitions

(2014) A.S. Dudaryonok et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

N2-broadening coefficients of methyl chloride: Measurements at room temperature and calculations at atmospheric temperatures

(2014) A. Barbouchi Ramchani et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

BIOSIGNATURE GASES IN H2-DOMINATED ATMOSPHERES ON ROCKY EXOPLANETS

(2013) S. Seager et al.   ASTROPHYSICAL JOURNAL

A BIOMASS-BASED MODEL TO ESTIMATE THE PLAUSIBILITY OF EXOPLANET BIOSIGNATURE GASES

(2013) S. Seager et al.   ASTROPHYSICAL JOURNAL

Vibrational transition moments of CH4 from first principles

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

Variational Calculation of Highly Excited Rovibrational Energy Levels of H2O2

(2013) Oleg L. Polyansky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Speed dependence of CH3 35Cl–O2 line-broadening parameters probed on rotational transitions: Measurements and semi-classical calculations

(2013) J. Buldyreva et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Temperature dependence for self- and N2-broadening coefficients of CH3Cl

(2013) C. Bray et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Line positions, intensities and self-broadening coefficients for the ν5 band of methyl chloride

(2013) A. Barbouchi Ramchani et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Air-broadening coefficients of CH335Cl and CH337Cl rovibrational lines and their temperature dependence by a semi-classical approach

(2013) J. Buldyreva   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

CH3Cl self-broadening coefficients and their temperature dependence

(2013) A.S. Dudaryonok 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

Theoretical calculation of self-broadening coefficients for the ν5 band of methyl chloride at various temperatures

(2013) A. Barbouchi Ramchani et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

An ab initio variationally computed room-temperature line list for 32S16O3

(2013) Daniel S. Underwood et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Methyl chloride from the Aura Microwave Limb Sounder: First global climatology and assessment of variability in the upper troposphere and stratosphere

(2013) M. L. Santee et al.   JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES

Line mixing in the QQ sub branches of the ν1 band of methyl chloride

(2012) C. Bray et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Experimental studies by complementary terahertz techniques and semi-classical calculations of N2- broadening coefficients of CH335Cl

(2012) M. Guinet et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

N2-broadening coefficients of methyl chloride at room temperature

(2012) C. Bray et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Analysis of self-broadened pure rotational and rovibrational lines of methyl chloride at room temperature

(2012) C. Bray et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Experimental and theoretical studies of room-temperature sub-millimetre CH335Cl line shapes broadened by H2

(2012) J. Buldyreva 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

A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state

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

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 ν1, ν4 and 3ν6 bands of methyl chloride in the 3.4-μm region: Line positions and intensities

(2011) C. Bray et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Trends in atmospheric halogen containing gases since 2004

(2011) Alex T. Brown et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The 2009 edition of the GEISA spectroscopic database

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

Theoretical and experimental studies of CH3X–Y2 rotational line shapes for atmospheric spectra modelling: application to room-temperature CH3Cl–O2

(2011) Jeanna Buldyreva 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

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

A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3

(2010) Sergei N. Yurchenko et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Theoretical rotation–torsion spectra of HSOH

(2010) Andrey Yachmenev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

An ab initio calculation of the vibrational energies and transition moments of HSOH

(2009) Sergei N. Yurchenko et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

A Variationally ComputedT= 300 K Line List for NH3†

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

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

PH3 revisited: Theoretical transition moments for the vibrational transitions below

(2008) Roman I. Ovsyannikov et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface

(2008) Andrei Vladimirovich Nikitin   JOURNAL OF MOLECULAR SPECTROSCOPY