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Calculation of molecular momentum distributions using gaussian expansions of slater-type atomic orbitals

✍ Scribed by Anthony C. Tanner; Irving R. Epstein

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
767 KB
Volume
25
Category
Article
ISSN
0009-2614

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✦ Synopsis

Electronic momentum distributions and Compton profGes have been caieutated for a number of small pofyatomic molecuies in the STONG (N=3,4,5,6) approsimation. The gaussian expansions converge rapidly and give acceptable approximations to the corresponding ST0 values for most momentum space properties_ However, the gaussinns underestimate both the very low and very high momentum components of the distribution, and in the latter case the error may be quite significant even For large N.

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