• R Brakaspathy

      Articles written in Pramana – Journal of Physics

    • Determination of force fields for two conformers of nitromethane bycndo/Force method

      R Brakaspathy A Jothi Surjit Singh

      More Details Abstract Fulltext PDF

      cndo/Force method is used to evaluate the redundancy free internal valence force fields for two conformers of nitromethane. The initial force field is set up by taking the interaction and bending force constants from this method and transferring the stretching force constants from the force fields of chemically related molecules. The final force field is obtained by refining the initial force field using vibrational frequencies of isotopic speciesviz CH3NO2, CD3NO2, CH315NO2 and CH3N18O2. The final force field thus obtained is reasonable on the basis of frequency fit and potential energy distribution. The barrier to internal rotation is found to be 0.048 kcal mol−1.

    • Force field calculations of acetonitrile using CNDO/force method

      R Brakaspathy Surjit Singh

      More Details Abstract Fulltext PDF

      The redundancy-free internal valence force field (RFIVFF) of acetonitrile is reported using CNDO/force method. The initial force field is set up by taking the interaction and bending force constants from CNDO force field and transferring stretching force constants from the force fields of chemically related molecules. The final force field is obtained by refining the initial force field using vibrational harmonic frequencies of CH3CN,13CH3CN, CH313CN, CH3C15N, CD3CN and CD313CN. The final force field thus obtained is found to be excellent on the basis of frequency fit and potential energy distribution.

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