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Three-dimensional finite element method for electronic properties of small polyatomic molecules: H+2, H2, H2+3 and H+3

✍ Scribed by Hengtai Yu; André D. Bandrauk; Vijay Sonnad

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
591 KB
Volume
222
Category
Article
ISSN
0009-2614

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✦ Synopsis

A fully numerical solution of the SCF equations is presented for the small polyatomic molecules: Hz, HZ, Hi+ and Hz by a finite element method in Cartesian coordinates in three dimensions. A new method to remove the singularities of nuclear potentials is given. A block Lanczos method is used to avoid large matrix storage problems for large finite element basis sets.

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