A global ab initio dipole moment surface for methyl chloride

作者：Owens Alec^*; Yurchenko Sergei N; Yachmenev Andrey; Tennyson Jonathan; Thiel Walter

来源：Journal of Quantitative Spectroscopy and Radiative Transfer, 2016, 184: 100-110.

DOI：10.1016/j.jqsrt.2016.06.037

• Line-lists
• Radiative transfer
• Databases
• HITRAN

A new dipole moment surface (DMS) for methyl chloride has been generated at the CCSD(T)/aug-cc-pVQZ(+d for Cl) level of theory. To represent the DMS, a symmetry adapted analytic representation in terms of nine vibrational coordinates has been developed and implemented. Variational calculations of the infrared spectrum of CH3Cl show good agreement with a range of experimental results. This includes vibrational transition moments, absolute line intensities of the nu(1), nu(4), nu(5) and 3 nu(6) bands, and a rotation-vibration line list for both (CH3CI)-C-35 and (CH3Cl)-Cl-37 including states up to J=85 and vibrational band origins up to 4400 cm(-1). Across the spectrum band shape and structure are well reproduced and computed absolute line intensities are comparable with highly accurate experimental measurements for certain fundamental bands. We thus recommend the DMS for future use.

• 出版日期2016-11