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Use of semifloating orbitals in molecular calculations

✍ Scribed by M. N. Adamov; N. P. Borisova; É. M. Il'yabaev

Book ID
112362166
Publisher
Springer
Year
1987
Tongue
English
Weight
256 KB
Volume
22
Category
Article
ISSN
0040-5760

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📜 SIMILAR VOLUMES

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## Abstract Single‐exponential Slater type orbitals of the form ψ~1~ = (1 + __L__~1~(__r__, θ) + __L__~2~(__r__, θ) +…︁+ __L__~__n__~(__r__, θ)) exp (− α__r__) are examined for their potential use as one‐center molecular orbitals. These are then to be used as molecular fragments in a LCMO study. Th

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In semi-cmpiricnl molcculnr orbital cnlculntions it is frcqucntly desirable to include in the basis set of atomic orbitals low energy virtual atomic orbitnls. Criteria for representing the spectroscopically obscrvcd virtual orbitxls by single Slnter-type orbitnls @TO) are discussed. Representations