Calculation of the parity-violating energy by using the generalized spin-orbitals obtained by the SCF calculation including the spin-orbit coupling interaction
スポンサーリンク
概要
- 論文の詳細を見る
The wavefunction was obtained by the SCF calculation in which the spin-orbit coupling (SOC) interaction was included variationally. This SOC-SCF wave function was used to calculate the parity-violating energy (<I>E</I><I><SUB>pv</SUB></I>) of the glycine zwitterion. The calculated <I>E</I><I><SUB>pv</SUB></I> values have suggested that (1) the minimal basis sets and split-valence basis sets give qualitatively the same variation in <I>E</I><I><SUB>pv</SUB></I> for the conformational change, (2) the magnitude of the SOC-SCF <I>E</I><I><SUB>pv</SUB></I> is several times as large as that of the sum-over-state perturbation theory (SOS-PT) <I>E</I><I><SUB>pv</SUB></I> and (3) the inclusion of one-center terms both of one-and two-electron spin-orbit interactions is sufficient to estimate the <I>E</I><I><SUB>pv</SUB></I> value quantitatively.
- 日本コンピュータ化学会の論文
日本コンピュータ化学会 | 論文
- 計算機シミュレーションを用いたRNA結合タンパク質PumilioのRNA結合様式の研究
- エストロゲン受容体のアミノ酸変異によるエストラジオール結合エネルギーの変化
- 分割法による大規模共役系のケクレ構造の総数とPauling Bond Orderの計算
- SrTiO_3とCaTiO_3のTi-K XANESスペクトルにおける低エネルギーピークの起源
- 分子骨格操作に伴う分子軌道変化の等値面リアルタイム描画システム