Effect of Anharmonic Vibrations on the Bond Lengths of Polyatomic Molecules. I. Model of Force Field and Application to Water

摘要: The detailed information on molecular force fields required for precise determinations of structure is only rarely available polyatomic molecules. A model the field therefore proposed from which cubic potential constants may be estimated commonly data. energy represented by a modified, anharmonic Urey‐Bradley in stretching and nonbonded potentials are assumed to have Lippincott Buckingham forms, respectively, stretch‐stretch interactions included.The applied H2O D2O, exceptionally complete spectroscopic data comparison, found give satisfactory agreement with experiment. thus used evaluate effect zero‐point vibrations internuclear distances rotational water first‐order perturbation treatment. resultant mean amplitudes good agreement...