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An accurate ab initio potential energy surface of HeH2O

✍ Scribed by Fu-Ming Tao; Zhiru Li; Yuh-Kang Pan

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
542 KB
Volume
255
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 °, ~b = 0 ° (in a Jacobi coordinate system) with a minimum energy Dc = -31.8 cm -~, along with barriers of 13.4 and 12.6 cm -1 for in-plane rotation at 0 = 0 ° and 180 °, respectively, and a barrier of 20.0 cm -1 for out-of-plane rotation at 0 = 105 °, ~ = 90 °. The potential energy surface is compared with previously published surfaces for He-H20, and with the potential energy surface for Ar-H20.

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