Momentum Distributions and Compton Profiles of CH₂ MOlecule

Abstract

(1) 自由原子, (2) self-consistent 場, 및 (3) 局所分子軌道의 波動函數를 位置空間에서 運動量空間으로 變換시켜 CH₂分子의 運動量 分布와 Compton profile을 計算하였다. 實驗値와 比較하므로서 (1)과 (3)의 波動函數가 (2)의 것보다 더 正確하게 CH₂分子 內의 電子運動을 記述함을 알게 되었다. 局所分子軌道 波動函數를 利用하여 分子波動函數가 알려지지 않은 CH₂와 類似構造의 有機分子들의 運動量과 Compton profile을 豫測할 수 있다고 본다.

Momentum distributions and Compon profiles are calculated for CH₂molecule by transforming (1) free atom, (2) self-consistent field, and (3) localized molecular orbital wavefunctions from position space to momentum space. The comparison of the Comption profiles with available experimental one has shown that the wavefunctions (1) and (3) are definitely better than those of (2) for describing the motion of electrons i CH₂ molecule. It is suggested that the localized molecular orbital wavefunctions can be used for predicting the distributions and profiles of several homologous series of organic molecules for which accurate wavefunction calculations are unfeasible.

Momentum distributions and Compon profiles are calculated for CH₂molecule by transforming (1) free atom, (2) self-consistent field, and (3) localized molecular orbital wavefunctions from position space to momentum space. The comparison of the Comption profiles with available experimental one has shown that the wavefunctions (1) and (3) are definitely better than those of (2) for describing the motion of electrons i CH₂ molecule. It is suggested that the localized molecular orbital wavefunctions can be used for predicting the distributions and profiles of several homologous series of organic molecules for which accurate wavefunction calculations are unfeasible.