An accurate ab initio potential energy s
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Fu-Ming Tao; Zhiru Li; Yuh-Kang Pan
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Article
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1996
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Elsevier Science
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English
⚖ 542 KB
We present an accurate calculation of the intermolecular potential surface for the van der Waals complex He-H20 using complete fourth-order M¢ller-Plesset perturbation theory (MP4) with an efficient basis set containing bond functions. The calculation gives a global minimum at R = 3.15 /~, 0 = 105 °