4.6 Article

New dipole moment surfaces of methane

期刊

CHEMICAL PHYSICS LETTERS
卷 565, 期 -, 页码 5-11

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ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2013.02.022

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资金

  1. ANR (France) [BLAN08-2_321467]
  2. LEFE-CHAT CNRS
  3. CNRS (France)
  4. RFBR (Russia)
  5. CAS (China)
  6. IDRIS computer centre of CNRS
  7. CINES computer centre of France
  8. Clovis computer centre Reims-Champagne-Ardenne

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New dipole moment surfaces (DMS) of methane are constructed using extended ab initio CCSD(T) calculations at 19882 nuclear configurations. The DMS analytical representation is determined through an expansion in symmetry adapted products of internal nonlinear coordinates involving 967 parameters up to the 6th order. Integrated intensities of seven lower polyads up to J = 30 for (CH4)-C-12 and (CH4)-C-13 are in a good agreement with the HITRAN 2008 database, and with other available experimental data. (C) 2013 Elsevier B.V. All rights reserved.

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