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The influence of basis sets in the calculations of momentum expectation values for diatomic molecules

✍ Scribed by JoséM.García de la Vega; Beatriz Miguel

Book ID: 114142762
Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 713 KB
Volume: 426
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(97)00305-9

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It is shown that in the rectanguku configurarion, it is nt cessary to introduce "p" polarization atomic orbit& with small exponent in order to provide a good description of the dispersion energy. Our the amilable semi~mpiriul results.