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Extended Hückel theory of hydrogen-molecule interactions

✍ Scribed by J. M. Barriel; J. M. Riera; F. Sanz; R. Caballol; M. Vidal; R. Carbó

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
371 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A computational technique within the Extended Hückel frame‐work for the calculation of the hydrogen‐molecule interaction energy is described. The procedure is ten times faster than the usual diagonalization procedure.

The algorithm consists of transforming the generalized secular equation to give a bordered‐diagonal matrix secular equation, which is solved by means of an efficient bisection technique.

As an example, two problems are discussed: (i) glycine intra‐molecular proton transfer process; (ii) interaction of the molecular fragments CH and OH.

An atomic SCF Gaussian basis set was used instead of the usual Slater type basis set.

📜 SIMILAR VOLUMES

Relativistically parameterized extended
Relativistically parameterized extended Hückel theory
✍ L.L. Lohr Jr; P. Pyykkö 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 499 KB

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 =

Self-Consistent methods in Hückel and ex
Self-Consistent methods in Hückel and extended Hückel theories
✍ A. K. Mukhopadhyay; N. G. Mukherjee 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 214 KB

## Abstract A self‐consistent procedure for the Hückel theory, first indicated by Harris [J. Chem. Phys. **48**, 4027 (1968)] has been fully developed. To avoid time consuming repeated orthogonal‐nonorthogonal transformations and diagonalization of large matrices, a steepest descent technique has b

Electrostatic corrections to extended Hü
Electrostatic corrections to extended Hückel theory
✍ R. Carbó; J. M. Fornos; J. A. Hernández; F. Sanz 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 268 KB

## Abstract An electrostatic correction to the energy of the EH method is deduced from the Hartree energy. A recent correction, due to Anderson and Hoffmann, is easily deduced as a particular case. Some calculations show how the correction can improve the description of stretching problems by EH ca