Vibrational transition moments of CH4 from first principles
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Sergei N. Yurchenko | Jonathan Tennyson | Walter Thiel | J. Tennyson | W. Thiel | R. Barber | S. Yurchenko | Robert J. Barber
[1] L. Brown,et al. First Assignment and Line Strengths of the 4ν4 Band of 12CH4 near 1.9 μm , 2001 .
[2] L. Brown,et al. The intensities of methane in the 3-5 mu m region revisited , 2000 .
[3] B. M. Fulk. MATH , 1992 .
[4] Hans-Joachim Werner,et al. A simple and efficient CCSD(T)-F12 approximation. , 2007, The Journal of chemical physics.
[5] V. Tyuterev,et al. Calculated rJ2-type effective dipole moment parameters for fundamental bands of tetrahedral XY4 molecules , 1991 .
[6] P. Jensen,et al. A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state. , 2011, The Journal of chemical physics.
[7] M. Quack,et al. Global Analytical Potential Hypersurface for Large Amplitude Nuclear Motion and Reactions in Methane II. Characteristic Properties of the Potential and Comparison to Other Potentials and Experimental Information , 2004 .
[8] J. Tennyson,et al. An ab initio variationally computed room-temperature line list for (32)S(16)O3. , 2013, Physical chemistry chemical physics : PCCP.
[9] V. Boudon,et al. Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800 cm−1 , 2009 .
[10] P. Jensen,et al. Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment. , 2005, The Journal of chemical physics.
[11] P. Jensen,et al. Vibrational energies of PH3 calculated variationally at the complete basis set limit. , 2008, The Journal of chemical physics.
[12] J. Beaulieu,et al. METHANE IN THE ATMOSPHERE OF THE TRANSITING HOT NEPTUNE GJ436B? , 2010, 1007.0324.
[13] Joel M. Bowman,et al. Tests of MULTIMODE calculations of rovibrational energies of CH4 , 2006 .
[14] J. Tennyson,et al. Variational calculations of vibrational energy levels for XY4 molecules: 2. Bending states of methane , 2002 .
[15] J. Tennyson,et al. A variationally computed T = 300 K line list for NH3. , 2009, The journal of physical chemistry. A.
[16] P. Jensen,et al. Potential parameters of PH3 obtained by simultaneous fitting of ab initio data and experimental vibrational band origins , 2003 .
[17] P. Taylor,et al. An Accurate ab initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers , 1995 .
[18] Gautam Vasisht,et al. The presence of methane in the atmosphere of an extrasolar planet , 2008, Nature.
[19] Journal of Molecular Spectroscopy , 2022 .
[20] L. Brown,et al. Analysis of the Interacting Octad System of (12)CH(4). , 2001, Journal of molecular spectroscopy.
[21] D. Schwenke,et al. Vibrational energy levels for CH4 from an ab initio potential. , 2001, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[22] Sergei N. Yurchenko,et al. ExoMol: molecular line lists for exoplanet and other atmospheres , 2012 .
[23] Hua-Gen Yu. A general rigorous quantum dynamics algorithm to calculate vibrational energy levels of pentaatomic molecules , 2009 .
[24] J. Tennyson,et al. Forbidden rotational and rovibrational transitions in H3+: First principles calculations , 1990 .
[25] P. Jensen,et al. Theoretical rotation-torsion spectra of HSOH. , 2010, Physical chemistry chemical physics : PCCP.
[26] Harry Partridge,et al. The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data , 1997 .
[27] S. Mikhailenko,et al. GOSAT-2009 methane spectral line list in the 5550–6236 cm−1 range , 2010 .
[28] J. Tennyson,et al. A variationally computed line list for hot NH3 , 2010, 1011.1569.
[29] A. Nikitin,et al. First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm(-1). , 2013, Physical chemistry chemical physics : PCCP.
[30] J. Tennyson,et al. Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study , 2011 .
[31] A. Császár,et al. Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations. , 2009, The Journal of chemical physics.
[32] Hans-Joachim Werner,et al. Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar. , 2008, The Journal of chemical physics.
[33] Hua-Gen Yu. Converged quantum dynamics calculations of vibrational energies of CH4 and CH3D using an ab initio potential. , 2004, The Journal of chemical physics.
[34] Jonathan Tennyson,et al. Calculated rotational and ro-vibrational transitions in the spectrum of H3+ , 1988 .
[35] R. Rosenfeld. Nature , 2009, Otolaryngology--head and neck surgery : official journal of American Academy of Otolaryngology-Head and Neck Surgery.
[36] P. Bunker,et al. Molecular symmetry and spectroscopy , 1979 .
[37] Michel Loete,et al. Line strengths of the ν3 - ν4 band of methane , 1985 .
[38] Carl Eckart,et al. Some Studies Concerning Rotating Axes and Polyatomic Molecules , 1935 .
[39] A. Nikitin,et al. New dipole moment surfaces of methane , 2013 .
[40] J. Tennyson,et al. A computed room temperature line list for phosphine , 2013, 1302.1997.
[41] The Near-Infrared Spectrum of the Brown Dwarf Gliese 229B , 1996, astro-ph/9606056.
[42] S. Tashkun,et al. New Analysis of the Pentad System of Methane and Prediction of the (Pentad-Pentad) Spectrum , 1994 .
[43] A. Nikitin. Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface , 2009 .
[44] Brown,et al. The Hot Bands of Methane between 5 and 10 μm , 1996, Journal of molecular spectroscopy.
[45] V. Boudon,et al. The vibrational levels of methane obtained from analyses of high-resolution spectra , 2006 .
[46] Joel M. Bowman,et al. Variational calculations of rovibrational energies of CH4 and isotopomers in full dimensionality using an ab initio potential , 1999 .
[47] P. Cochat,et al. Et al , 2008, Archives de pediatrie : organe officiel de la Societe francaise de pediatrie.
[48] P. Jensen,et al. A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3 , 2010 .
[49] P. Cassam-Chenaï,et al. Ab initio calculation of the rotational spectrum of methane vibrational ground state. , 2012, The Journal of chemical physics.
[50] N. Reuter,et al. The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities , 2001 .
[51] A. Nikitin,et al. Rotational and vibrational energy levels of methane calculated from a new potential energy surface , 2011 .
[52] L. Halonen. Internal coordinate Hamiltonian model for Fermi resonances and local modes in methane , 1997 .
[53] J. Tennyson,et al. Variational calculation of highly excited rovibrational energy levels of H2O2. , 2013, The journal of physical chemistry. A.
[54] Loëte,et al. Simultaneous Determination of Force Constants and Dipole Moment Derivatives of Methane. , 1998, Journal of molecular spectroscopy.
[55] Joel M. Bowman,et al. Variational Calculations of Rotational−Vibrational Energies of CH4 and Isotopomers Using an Adjusted ab Initio Potential , 2000 .
[56] Jonathan Tennyson,et al. UKIRT Observations of the Impact and Consequences of Comet Shoemaker-Levy 9 on Jupiter , 1997 .
[57] T. Carrington,et al. Deficiencies of the bend symmetry coordinates used for methane , 2003 .
[58] L. Brown,et al. Line strengths of the ?2 + ?3 and ?3 - ?2 bands of methane (12CH4)1 , 1992 .
[59] K. Hirao,et al. Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane. , 2006, The Journal of chemical physics.
[60] J. Tennyson,et al. Variational calculations of vibrational energy levels for XY4 molecules 1. Stretching states , 2002 .
[61] J. Tennyson,et al. On the use of variational wavefunctions in calculating vibrational band intensities , 1992 .
[62] Ralf Schneider,et al. Ab initio modeling of molecular IR spectra of astrophysical interest: Application to CH4 , 2009 .
[63] T. Carrington,et al. Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane. , 2004, The Journal of chemical physics.
[64] P. Jensen,et al. Theoretical ROVibrational Energies (TROVE) : A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules , 2007 .
[65] Donald G Truhlar,et al. Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction. , 2004, The Journal of chemical physics.
[66] M. Quack,et al. Dipole moment function and equilibrium structure of methane in an analytical, anharmonic nine‐dimensional potential surface related to experimental rotational constants and transition moments by quantum Monte Carlo calculations , 1994 .
[67] D. Schwenke. Towards accurate ab initio predictions of the vibrational spectrum of methane. , 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[68] T. Carrington,et al. A contracted basis-Lanczos calculation of vibrational levels of methane: Solving the Schrödinger equation in nine dimensions , 2003 .
[69] B. V. Noumerov. A Method of Extrapolation of Perturbations , 1924 .
[70] R. Lemus,et al. Equivalent rotations associated with the permutation inversion group revisited: symmetry projection of the rovibrational functions of methane , 2011 .
[71] J. W. Cooley,et al. An improved eigenvalue corrector formula for solving the Schrödinger equation for central fields , 1961 .
[72] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.
[73] Jonathan Tennyson,et al. Water in the atmosphere of HD 209458b from 3.6–8 μm IRAC photometric observations in primary transit , 2010 .
[74] J. Champion,et al. Spherical top data system (STDS) software for the simulation of spherical top spectra , 1998 .
[75] T. Carrington,et al. A finite basis representation Lanczos calculation of the bend energy levels of methane , 2003 .
[76] W. Thiel,et al. High-level ab initio potential energy surfaces and vibrational energies of H2CS. , 2011, The Journal of chemical physics.
[77] G. S. Baronov,et al. High-Resolution Spectroscopy of (Pentad-Dyad) and (Octad-Pentad) Hot Bands of Methane in a Supersonic Jet , 1993 .
[78] J. Stanton. A refined estimate of the bond length of methane , 1999 .