Theory and Methods
- Eckart, C., 1934, The kinetic energy of polyatomic molecules, Phys. Rev., 46 (5), 383--387.
- Crawford Jr., B.L., Fletcher, W.H., 1951, The determination of normal coordinates [18], J. Chem. Phys., 19 (1), 141--142.
- Louck, J.D., Shaffer, W.H., 1960, Generalized orbital angular momentum and the n-fold degenerate quantum-mechanical oscillator. Part I. The twofold degenerate oscillator, J. Mol. Spectrosc., 4 (1-6), 285--297.
- Louck, J.D., 1960, Generalized orbital angular momentum and the n-fold degenerate quantum-mechanical oscillator. Part III. Radial integrals, J. Mol. Spectrosc., 4 (1-6), 334--341.
- Louck, J.D., 1965, Group theory of harmonic oscillators in n-dimensional space, J. Math. Phys., 6 (11), 1786--1804.
- Watson, J.K.G., 1968, Simplification of the molecular vibration-rotation hamiltonian, Mol. Phys., 15, 479--490.
- Hoy, A.R., Mills, I.M., Strey, G., 1972, Anharmonic force constant calculations, Mol. Phys., 24, 1265--1290.
- Louck, J.D., 1976, Derivation of the molecular vibration-rotation Hamiltonian from the Schrödinger equation for the molecular model, J. Mol. Spectrosc., 61 (1), 107--137.
- Bykov, A.D., Makushkin, Y., Ulenikov, O.N., 1981, On isotope effects in polyatomic molecules. Some comments on the method, J. Mol. Spectrosc., 85 (2), 462--479.
- Halonen, L., Child, M.S., 1982, A local mode model for tetrahedral molecules, Mol. Phys., 46, 239--255.
- Perevalov, V.I., Tyuterev, V., 1982, Reduction of the centrifugal distortion Hamiltonian of asymmetric top molecules in the case of accidental resonances: Two interacting states. Lower-order terms, J. Mol. Spectrosc., 96 (1), 56--76.
- Perevalov, V.I., Tyuterev, V.G., 1982, Model with uniquely deducible parameters for the combined analysis of two resonating vibrational states. Anharmonic resonances in molecules of asymmetric-gyroscope type, Sov. Phys. J., 25 (2), 179--182.
- Perevalov, V.I., Tyuterev, V., Zhilinskii, B.I., 1982, SPECTROSCOPIC CONSTANTS OF SPHERICAL TOP MOLECULES. q**2J**2 AND q**2J**3 TERMS FOR INTERACTING STATES 1000, 0010 AND 0100, 0001 OF AB//4 MOLECULES., J. Phys. Paris, 43 (5), 723--728.
- Perevalov, V., Tyuterev, V., 1982, , Optika I Spektroskopiya , 52 (4), 644--650.
- Halonen, L., Child, M.S., 1983, Local mode theory for C_3v molecules: CH_3D, CHD_3, SiH_3D, and SiHD_3, J. Chem. Phys., 79 (9), 4355--4362.
- Zhilinskii, B.I., 1983, Theoretical models of the spectra of highly symmetrical molecules, J. Struct. Chem., 24 (2), 255--258.
- Perevalov, V.I., Tyuterev, V., Zhilinskii, B.I., 1984, Ambiguity of spectroscopic parameters in the case of accidental vibration-rotation resonances in tetrahedral molecules. r^2J and r^2J^2 terms for E-F_2 interacting states, Chem. Phys. Lett., 104 (5), 455--461.
- Pavlichenkov, I.M., Zhilinskii, B.I., 1985, Rotation of molecules around specific axes: Axes reorientation under rotational excitation, Chem. Phys., 100 (3), 339--354.
- Perevalov, V.I., Tyuterev, V., Zhilinskii, B.I., 1985, Reduced Hamiltonian for 0100 and 0001 interacting states of tetrahedral XY_4 molecules: Calculated r^2J^2 and r^2J^4-type parameters for _2 and _4 bands of methane, J. Mol. Spectrosc., 111 (1), 1--19.
- Aliev, M.R., Mikhailov, V.M., Watson, J.K.G., 1986, Higher order dipole moments for pure rotational transitions of methane-type molecules, J. Mol. Spectrosc., 118 (2), 544--547.
- Sutcliffe, B.T., Tennyson, J., 1987, Variational methods for the calculation of rovibrational energy levels of small molecules, J. Chem. Soc. Faraday Trans. 2 Mol. Chem. Phys., 83 (9), 1663--1674.
- Pavlov-Verevkin, V.B., Zhilinskii, B.I., 1988, Effective Hamiltonians for vibrational polyads: Integrity bases approach, Chem. Phys., 126 (2-3), 243--253.
- Thiel, W., 1989, Nonlinear transformation of anharmonic normal coordinate force constants, Mol. Phys., 68, 427--432.
- Champion, J.P., Loëte, M., Pierre, G.,Weber, K.N.R.A., (1992), Spherical Top Spectra, San Diago: Academic Press.
- Brodersen, S., Zhilinskii, B.I., 1995, The Rotational Structure of the Vibrational States and Substates of Symmetry E in CF_4, J. Mol. Spectrosc., 172 (2), 303--318.
- Bunker, P.R., Jensen, P., (1998), Molecular Symmetry and Spectroscopy, Ottawa: NRC-CNRC.
- Bunker, P.R., Jensen, P., 1999, Spherical top molecules and the molecular symmetry group, Mol. Phys., 97 (1-2), 255--264.
- Carter, S., Bowman, J.M., 2000, Variational calculations of rotational - Vibrational energies of CH_4 and isotopomers using an adjusted ab initio potential, J. Phys. Chem. A, 104 (11), 2355--2361.
- Wang, X.G., Carrington Jr., T., 2001, Symmetry-adapted Lanczos method for calculating energy levels with different symmetries from a single set of iterations, J. Chem. Phys., 114 (4), 1473--1477.
- Chen, J.-Q., Ping, J., Wang, F., (2002), Group representation theory for physicists, Singapore: World Scientific, second edition.
- Bowman, J.M., Carter, S., Huang, X., 2003, MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules, Int. Rev. Phys. Chem., 22 (3), 533--549.
- Carrington Jr., T., 2004, Methods for calculating vibrational energy levels, Can. J. Chem., 82 (6), 900--914.
- Czakó, G., Furtenbacher, T., Császár, A.G., Szalay, V., 2004, Variational vibrational calculations using high-order anharmonic force fields, Mol. Phys., 102 (23-24), 2411--2423.
- Efstathiou, K., Sadovskii, D.A., Zhilinskii, B.I., 2004, Analysis of rotation-vibration relative equilibria on the example of a tetrahedral four atom molecule, SIAM J. Appl. Dyn. Syst., 3 (3), 261--351.
- Bowman, J.M., Carter, S., Handy, N.C., (2005), Progress in the quantum description of vibrational motion of polyatomic molecules.
- Yurchenko, S.N., Carvajal, M., Jensen, P., Lin, H., Zheng, J., Thiel, W., 2005, Rotation-vibration motion of pyramidalNH_3 molecules described in the Eckart frame: Theory and application to NH_3, Mol. Phys., 103 (2-3), 359--378.
- Mátyus, E., Czakó, G., Sutcliffe, B.T., Császár, A.G., 2007, Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation, J. Chem. Phys., 127 (8), 084102.
- Yurchenko, S.N., Thiel, W., Jensen, P., 2007, Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules, J. Mol. Spectrosc., 245 (2), 126--140.
- Ovsyannikov, R.I., Thiel, W., Yurchenko, S.N., Carvajal, M., Jensen, P., 2008, Vibrational energies of PH_3 calculated variationally at the complete basis set limit, J. Chem. Phys., 129 (4), 044309.
- Ovsyannikov, R.I., Thiel, W., Yurchenko, S.N., Carvajal, M., Jensen, P., 2008, PH_3 revisited: Theoretical transition moments for the vibrational transitions below 7000 cm- 1, J. Mol. Spectrosc., 252 (2), 121--128.
- Wenger, C., Champion, J.P., Boudon, V., 2008, The partition sum of methane at high temperature, J. Quant. Spectrosc. Radiat. Transf., 109 (16), 2697--2706.
- Avila, G., Carrington, T., 2009, Nonproduct quadrature grids for solving the vibrational Schrödinger equation, J. Chem. Phys., 131 (17), 174103.
- Avila, G., Carrington Jr., T., 2011, Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D, J. Chem. Phys., 134 (5), 054126.
- Avila, G., Carrington Jr., T., 2011, Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrdinger equation for C2H_4, J. Chem. Phys., 135 (6), 064101.
- Avila, G., Carrington, T., 2012, Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures, J. Chem. Phys., 137 (17), 174108.
- Avila, G., Cooper, J., Carrington, T., 2012, Using pruned basis sets to compute vibrational spectra, AIP Conference Proceedings, 925--927.
- Carter, S., Bowman, J.M., Handy, N.C., 2012, Multimode calculations of rovibrational energies of C2H4 and C2D4, Mol. Phys., 110 (9-10), 775--781.
- Carter, S., Sharma, A.R., Bowman, J.M., 2012, First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE, J. Chem. Phys., 137 (15), 154301.
- Carter, S., Bowman, J.M., Sharma, A.R., 2012, The 'MULTIMODE' approach to ro-vibrational spectroscopy, AIP Conference Proceedings, 465--466.
- Tennyson, J., Yurchenko, S.N., 2012, ExoMol: Molecular line lists for exoplanet and other atmospheres, Mon. Not. R. Astron. Soc., 425 (1), 21--33.
- Avila, G., Carrington Jr., T., 2013, Solving the Schroedinger equation using Smolyak interpolants, J. Chem. Phys., 139 (13), 134114.
- Tennyson, J., Hill, C., Yurchenko, S.N., 2013, Data structures for ExoMol: Molecular line lists for exoplanet and other atmospheres, AIP Conference Proceedings, 186--195.
- Yurchenko, S.N., Tennyson, J., Barber, R.J., Thiel, W., 2013, Vibrational transition moments of CH_4 from first principles, J. Mol. Spectrosc., 291, 69--76.
- Sousa-Silva, C., Hesketh, N., Yurchenko, S.N., Hill, C., Tennyson, J., 2014, High temperature partition functions and thermodynamic data for ammonia and phosphine, J. Quant. Spectrosc. Radiat. Transf., 142, 66--74.
- Tennyson, J., Yurchenko, S.N., 2014, Spectra of hot molecules of astrophysical importance: An update on the ExoMol project, Proc. Int. Astron. Union, 9 (S297), 330--338.
- Yurchenko, S.N., Tennyson, J., 2014, ExoMol line lists-IV. The rotation-vibration spectrum of methane up to 1500 K, Mon. Not. R. Astron. Soc., 440 (2), stu326.