PERTURBED INFRARED-SPECTRUM AND VIBRATIONAL CONTRIBUTION TO ELECTRIC PROPERTIES OF CO2 - AN AB-INITIO SCF STUDY

A finite-field method together with analytical computation of field-de pendent energy derivatives has been used to compute the vibrational an d nuclear relaxation contributions to static electrical properties of carbon dioxide, Comparisons with earlier theoretical results and with experiment are presented, along with an experimental procedure to dete rmine these contributions. These contributions to the static molecular properties are obtained from the infrared spectroscopic modifications (line shifts and changes in line intensities) induced by a uniform el ectric field.