Analytic MBPT Energy Derivatives: A Powerful Tool for the Interpretation andPrediction of Vibrational Spectra for Unusual Molecules

摘要

A number of chemical applications of analytic energy gradient evaluation at thelevel of second-order many-body perturbation theory MBPT(2) are reviewed, with an emphasis on studies carried out by our group on carbon clusters and electron-deficient boron hydrides and related compounds. The effects of electron correlation on theoretically calculated harmonic force constants and infrared intensities are also discussed, as ell as the importance of basis set selection. MBPT, CC, vibrational states, boron hydrides, gradient.