ELECTRIC AND MAGNETIC-PROPERTIES OF THE NITROETHENE MOLECULE

High-level multiconfigurational wavefunctions are used to study the di pole and quadrupole moments, the nitrogen nuclear quadrupole coupling constant, the magnetizability, and the rotational g factor of nitroeth ene, and the results are compared with rotational Zeeman-effect experi ments. It is demonstrated that the use of magnetic-field dependent ato mic orbitals is crucial for an accurate description of the molecular m agnetic properties. Although the correlation effects are significant, their major contributions may be retrieved with modest-size active spa ces, indicating that the static correlation effects arising from the p i orbital space dominate. The difference in sign between theory and ex periment reported previously for the tensor components of the quadrupo le moment is discussed.