Vibrational energies of monodeuterated dimethyl ether based on high level ab initio potential energy surfaces

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• 作者：M. Carvajal ; M.L. Senent ; M. Villa ; R. Dom铆nguez-G贸mez
• 刊名：Chemical Physics Letters
• 出版年：30 January, 2014
• 年：2014
• 卷：592
• 期：Complete
• 页码：200-205
• 全文大小：396 K

文摘

Torsion and COC bending vibrational energies for monodeuterated dimethyl ether are reported. A total number of 78 torsion-bending sublevels below 700 cm^鈭? have been obtained using a three dimensional Hamiltonian at a CCSD(T)/aug-cc-VTZ level of theory. Guided by the results obtained for other dimethyl ether isotopologues, the Hamiltonian parameters have been readjusted to obtain a spectrum that is expected to lie closer to future experimental results. In addition to this, a torsional-torsional two dimensional potential has been derived projecting the three dimensional potential energy surface and the torsional barrier height and level splitting magnitudes have also been reckoned.