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• 关键词：Ammonia cation ; Ab initio ; Potential energy surface ; Dipole moment surface ; Static polarizability surface ; Band centers ; Transition moments ; Simulated rotation vibration spectrum ; Theoretical Raman spectrum
• 刊名：Solid State Nuclear Magnetic Resonance
• 出版年：2008
• 出版时间：March 2008
• 年：2008
• 卷：33
• 期：3
• 页码：IFC
• 全文大小：224 K

文摘

We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of 22d35ceb775f0738b30""> together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability surface of . These electronic properties have been computed on a large grid of molecular geometries. A number of newly calculated band centers are presented along with the associated electric-dipole transition moments. We further report the first calculation of vibrational matrix elements of the polarizability tensor components for ; these matrix elements determine the intensities of Raman transitions. In addition, the rovibrational absorption spectra of the ν₂, ν₃, ν₄, 2ν₂-ν₂, and ν₂+ν₃-ν₂ bands have been simulated.