Atoms and chemical bonds

S. Fliszar, Atoms, Chemical Bonds and Bond Dissociation Energies, Lecture Notes in Chemistry, Vol. 63, Springer-Verlag, BerUn/Heidelberg, 1994. 

Evaporation heats of organic compounds are additive properties, i.e. can be expressed through the sum of increments corresponding to individual atoms, chemical bonds and/or radicals. Thus, Korolev et al. [87] derived the formula AHy (kJ/mol) = A//vx-l-A//vch [85], where AT/yx and AHvch are the increments of... 

The progression of sections leads the reader from the principles of quantum mechanics and several model problems which illustrate these principles and relate to chemical phenomena, through atomic and molecular orbitals, N-electron configurations, states, and term symbols, vibrational and rotational energy levels, photon-induced transitions among various levels, and eventually to computational techniques for treating chemical bonding and reactivity. 

If IS offen convenienf to speak of the valence electrons of an atom These are the outermost electrons the ones most likely to be involved m chemical bonding and reac tions For second row elements these are the 2s and 2p electrons Because four orbitals (2s 2p 2py 2pf) are involved the maximum number of electrons m the valence shell of any second row element is 8 Neon with all its 2s and 2p orbitals doubly occupied has eight valence electrons and completes the second row of the periodic table... 

J Chem. Phys., 52, 431 (1970)] is a relatively inexpensive one and can be used for calculations on quite large molecules. It is minimal in the sense of having the smallest number of functions per atom required to describe the occupied atomic orbitals of that atom. This is not exactly true, since one usually considers Is, 2s, and 2p, i.e., five functions, to construct a minimal basis set for Li and Be, for example, even though the 2p orbital is not occupied in these atoms. The 2sp (2s and 2p), 3sp, 4sp, 3d,. .., etc. orbitals are always lumped together as a shell , however. The minimal basis set thus consists of 1 function for H and He, 5 functions for Li to Ne, 9 functions for Na to Ar, 13 functions for Kand Ca, 18 functions for Sc to Kr,. .., etc. Because the minimal basis set is so small, it generally can not lead to quantitatively accurate results. It does, however, contain the essentials of chemical bonding and many useful qualitative results can be obtained. 

Fig. 1. A segment of a cellulose chain composed of four P-D-glucopyianose residues (ceUotetiaose), showing (a) the chemical bonds and election clouds around the atoms. The molecule has the twofold hehcal conformation typical of many models of crystalline cellulose, (b) The (Haworth) stmctural formula...

Lewis s interest in chemical bonding and structure dated from 1902. In attempting to explain "valence" to a class at Harvard, he devised an atomic model to rationalize the octet rule. His model was deficient in many respects for one thing, Lewis visualized cubic atoms with electrons located at the corners. Perhaps this explains why his ideas of atomic structure were not published until 1916. In that year, Lewis conceived of the... 

Since energy is absorbed in reaction (7), the molecule H2 is more stable (has a lower energy) than two separated atoms. This chemical bond (and every chemical bond) forms because the energy is lower when the atoms are near each other. 

C44 measures the shear strengths of chemical bonds and the Chin-Gilman parameter indicates how directly they interact with dislocation motions which depends on how localized the bonding is. Thus it is relatively large for covalent bonding which is localized to pairs of atoms (electron pair bonding). 

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