要旨

スピン軌道相互作用を変分的に取り入れた(SOC-SCF)波動関数を用いて，生物学的に重要なキラルな分子に対してパリティ非保存相互作用エネルギー(Epv)を計算した．SOC-SCF波動関数によるEpvは，状態和摂動法によるEpvの数倍の大きさになった．また，SOC-SCF波動関数を用いた場合，軌道指数の大きな基底関数を用いる事でEpvの値は増大した．

ABSTRACT

The wavefunction was obtained by the SCF calculationin which the spin-orbit coupling (SOC) interaction was includedvariationally. This SOC-SCF wavefunction was used to calculate the parity-violating energy (Epv) of biologically important chiral molecules. The magnitude of the SOC-SCF Epv was several times as large as that of the sum-over-state perturbation theory (SOS-PT).