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6697927 
Journal Article 
Molecular Orbital Calculation of Diatomic Molecule 
Onishi, T; , 
2018 
SPRINGER-VERLAG SINGAPORE PTE LTD 
SINGAPORE 
QUANTUM COMPUTATIONAL CHEMISTRY: MODELLING AND CALCULATION FOR FUNCTIONAL MATERIALS 
113-157 
WOS:000481818300009 
Covalent bonding is formed through orbital overlap between orbitals of different atoms. It is classified into sigma-type and pi-type by the difference of the interaction between lobes. In this chapter, chemical bonding formation of diatomic molecule is clearly explained from the viewpoints of molecular orbital analysis and energetics. In homonuclear diatomic molecule, chemical bonding formations of hydrogen molecule, lithium dimer, nitrogen molecule and oxygen molecule are explained through concrete calculation results. Triplet and singlet spin states are compared in oxygen molecule. The stability of triplet oxygen molecule is clearly explained. The high reactivity of superoxide is also discussed. On the other hand, in heteronuclear diatomic molecule, chemical bonding formations of hydrogen fluoride, hydrogen chloride, hydroxide and carbon oxide are explained through concrete calculation results. The difference of acidity is discussed in comparison with hydrogen fluoride and hydrogen chloride. In comparison with hydroxide, the reactivity of hydroxide radical is also discussed. Point charge notation has been used for atom and molecule. However, the limit of point charge denotation is pointed out. 
978-981-10-5932-2