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Relativistically parameterized extended Hückel theory

✍ Scribed by L.L. Lohr Jr; P. Pyykkö

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
499 KB
Volume
62
Category
Article
ISSN
0009-2614

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✦ Synopsis

A rehtivisticltlly parameterized extended Hiickel molecular orbital method is outlined. One-electron effectike hamiltonian matrix eIements are rehted to the correspondin* ore&p mart-i. elements calculated in a~ atomic llsj?n) b&r Different atomic rzdial functions are used for the j = I + $-and j = I -i basis functions for a given n and I. Relativistic and non-relativistic atomic orbital energies are taken from atomic Dirac-Fock and Hartree-Fock calculations. Resuits are presented for the molecules 12, El, 1%. Eli, Ini, CHG, SIH,, GeH4. SnHa. PbH+ (1 14)t14 snd B4_ It is concluded that our method and its parxneterization provide a semi-quantitntwe description of relntirbtic effects in chemical bonding

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