(1) Molecular Orbital 모델(MO) 이론은 원자들이 가진 전자들이 모여서 새로운 분자궤도를 만들면서 화학결합을 이룬다고 하는 것인데 각 분자궤도에는 각각 한쌍의 전자들만 회전방향을 달리하여 채워지는데 분자궤도에 있는 전자의 에너지는 원자계도의 에너지보다 낮은 에너지 준위를 나타내며 안정화 됩니다. MO이론은 혼성Orbital로 이루어진 것이 아니고 원자가 가진 Orbital들이 결합하여 안정화되면서 새로이 만들어지는 궤도를 만든다고 봅니다.
(2) Valence Bond 모델(VB) 이론은 원자들의 최외곽전자의 전자들이 서로 공유함으로써 화합물을 만든다는 이론입니다. 원자의 s궤도와 p궤도의 전자들이 결합에 참여하게 되는데 대개 s와 p 궤도가 혼성 Orbital을 만들어 기하학적으로 일정한 모양을 나타냅니다. 이때 s Orbital 끼리 혹은 s와 p orbital끼리 전자를 공유하여 시그마 결합을 이루고 같은 방향에 배치한 porbital끼리 결합하면 파이결합을 이루면서 화합물을 만들게 됩니다.
(3) Valence Shell Electron Proton Repulsion(VSPER)이론은 VB모델 이론에서 전자-전자, 핵-핵간의 반발력과 전자-핵간의 결합력을 고려하여 보충해준 이론입니다.
(4) 시그마 결합은 s궤도끼리 결합하는 1차원적 결합 모양을 의미하고 p-p결합으로 이루어지는 2차원적 결합을 공통으로 언급하는데 각 모델에서 각각 다른방법으로 설명하고 있습니다.
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