Tables of Molecular Vibrational Frequencies

By Shimanouchi, Takehiko

Description
Technical Reference Publication

Excerpt
Introduction: concerning the force field and the motion of atoms in a molecule can be most directly derived from its vibrational Establishing the assignment of molecular vibrational frequencies. If all the vibrational frequencies of a molecule frequencies has fundamental Importance In elucidating are known as well as the molecular structure, thermodynamic various problems in physics and chemistry. The information quantities can be easily computed on the ideal gas model.

Table of Contents
Contents 1. Introduction ........................................................ 2. Molecules Selected .............................................. 3. Calculation of Vibrational Frequencies ............... 3.1. Computer Programs and Calculation ....... 3.2. Atomic Masses and Structural Parameters ............................................. 3.3. Local Symmetry Coordinates ................... 3.4. Force Constants ...................................... 4. Description of Tables .......................................... 4.1. Syrn~rletry. .............................................. 7. List of Tables of Molecular Vibrational Frequencies ....................................................... 1159 List of Tables Page Table 1. Relative atomic masses and structural parameters used in the calculations ......... 1151 Table 2. Definition and symbolism of local symmetry coordinates .............................. 1152 Table 3. Force constants of fluoroalkanes .............. 1153 4.2. Symmetry Number .................................. 1158 Table 4. Force constants of chloroalkanes .............. 1154 4.3. Symmetry Species ................................... 1158 Table 5. Force constants of bromoalkanes .............. 1155 4.4. Observed Frequencies ............................. 1158 Table 6. Force constants of iodoalkanes ................. 1156 4.5. Vibrational Assignment ........................... 1158 Table 7. Force constants of halogenoalkyl ethers .. 1157 5. Acknowledgments ............................................... 1158 Tables of molecular vibrational frequencies 6. References .......................................................... 1158 No. 110-No. 203 ..................................... 1161