Interpretation of vibrational absorption intensities: Effective bond charges from rotation free atomic polar tensors |
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| Affiliation: | 1. INQUINOA UNT CONICET, Facultad de Ciencias Exactas y Tecnología, Universidad Nacional de Tucumán, Av. Independencia 1800. S. M. de Tucumán, Tucumán, Argentina;2. INFIQC – Departamento de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba. Ciudad Universitaria, 5000, Córdoba, Argentina;1. Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan;2. Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan;3. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya, Aichi 464-8602, Japan;4. JST-CREST, Nagoya, Aichi 464-8602, Japan;5. Structural Biology Research Center, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan;6. Center for Computational Science, Graduate School of Engineering, Nagoya University, Nagoya, Aichi 464-8603, Japan;7. Information Technology Center, Nagoya University, Nagoya, Aichi 464-8601, Japan;1. Department of Materials Physics, Eötvös University, P.O.B. 32, H-1518, Budapest, Hungary;2. Department of Chemistry, University of Sofia “St.Kl.Ohridski”, 1164, Sofia, Bulgaria;3. Center of Energy Research, Hungarian Academy of Sciences, H-1121, Budapest, Hungary;4. Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, A-1090, Vienna, Austria;1. Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China;2. Department of Chemistry, Brown University, Providence, RI 02912, USA;3. Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322-0300, USA;4. Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;5. State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China |
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| Abstract: | In the present paper a new theoretical framework for analysis of vibrational intensities is presented. In a mathematically straightforward procedure corrected for various rotational contributions, atomic polar tensors are transformed into quantities termed effective bond charges. All rotational contributions to dipole moment derivatives are appropriately considered and eliminated from the equations. The effective bond charges are expected to reflect in a generalized manner polar properties of the valence bonds in molecules. Aside from the usual harmonic approximation no other constraints are imposed on the dipole moment function. The application of the formulation developed is illustrated with calculations employing atomic polar tensors for H2O, NH3, CH4, C2H4, C2H2 and CH2O obtained from RHF/6-31G** ab initio calculations. |
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