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AbstractAbstract
[en] The temperature dependence of the methane "1"2CH_4 partition function was investigated up to T=3000 K. The ro-vibrational energy levels were calculated using high-order contact transformation (CT) method that permitted building accurate effective Hamiltonian models for highly excited vibration–rotation states from the molecular potential energy surface. Comparisons with variational calculations using large basis sets as well as convergence and extrapolation issues are discussed. The accuracy of the present calculations for the methane partition function was estimated as 1–2% at 2000 K. This estimated error is considerably smaller than the difference with other calculations available in the literature. - Highlights: • Methane partition function was calculated up to 3000 K. • Comparison of contact transformation and variational methods is discussed. • Contributions from high polyads are evaluated.
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Source
S0022-4073(15)00279-4; Available from http://dx.doi.org/10.1016/j.jqsrt.2015.08.004; Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Journal of Quantitative Spectroscopy and Radiative Transfer; ISSN 0022-4073;
; CODEN JQSRAE; v. 167; p. 53-63

Country of publication
ACCURACY, CARBON 12, COMPARATIVE EVALUATIONS, COMPUTERIZED TOMOGRAPHY, EXTRAPOLATION, HAMILTONIANS, METHANE, PARTITION, PARTITION FUNCTIONS, POTENTIAL ENERGY, ROTATION, ROTATIONAL STATES, ROTATION-VIBRATION MODEL, TEMPERATURE DEPENDENCE, TEMPERATURE RANGE 1000-4000 K, TRANSFORMATIONS, VARIATIONAL METHODS, VIBRATIONAL STATES
ALKANES, CALCULATION METHODS, CARBON ISOTOPES, COLLECTIVE MODEL, DIAGNOSTIC TECHNIQUES, ENERGY, ENERGY LEVELS, EVALUATION, EVEN-EVEN NUCLEI, EXCITED STATES, FUNCTIONS, HYDROCARBONS, ISOTOPES, LIGHT NUCLEI, MATHEMATICAL MODELS, MATHEMATICAL OPERATORS, MATHEMATICAL SOLUTIONS, MOTION, NUCLEAR MODELS, NUCLEI, NUMERICAL SOLUTION, ORGANIC COMPOUNDS, QUANTUM OPERATORS, STABLE ISOTOPES, TEMPERATURE RANGE, TOMOGRAPHY
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