-byChaban, Galina M.; Gerber, R. Benny; Janda, Kenneth C
Anharmonic vibrational frequencies and intensities are calculated for 1:1 and 2:2 (HCl)(sub n)(NH3)(sub n) and (HCl)(sub n)(H2O)(sub n) complexes, employing the correlation-corrected vibrational self-consistent field method with ab initio potential surfaces at the MP2/TZP computational level. In this method, the anharmonic coupling between all vibrational modes is included, which is found to be important for the systems studied. For the 4:4 (HCl)(sub n)(H2O)(sub n) complex, the vibrational... Topics: FATIGUE TESTS, PHOTOELECTRON SPECTROSCOPY, FATIGUE (MATERIALS), CRACK PROPAGATION, TITANIUM ALLOYS,...