Abstract
Covalent bonding is formed through orbital overlap between orbitals of different atoms. It is classified into σ-type and π-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.
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Further Readings
Dunning TH Jr (1989) J Chem Phys 90(2):1007–1023
Dunning TH Jr, Peterson KA, Woon DE (1999) Encycl Comput Chem 88–115
Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ, Pople JA (1982) J Chem Phys 77(7):3654–3665
Gaussian 09, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ, Gaussian, Inc., Wallingford CT, 2009
Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213–222
Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) J Chem Phys 109(4):1223–1229
Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) J Comput Chem 22(9):976–984
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347–1363
Woon DE, Dunning TH Jr (1994) J Chem Phys 100(4):2975–2988
Woon DE, Dunning TH Jr (1994) J Chem Phys 98(2):1358–1371
Varetto U, <MOLEKEL 4.3.>; Swiss National Supercomputing Centre. Manno, Switzerland
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Onishi, T. (2018). Molecular Orbital Calculation of Diatomic Molecule. In: Quantum Computational Chemistry. Springer, Singapore. https://doi.org/10.1007/978-981-10-5933-9_8
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DOI: https://doi.org/10.1007/978-981-10-5933-9_8
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