Lebedev N.G. AB INITIO calculations of the potential energy surface of the hyrogen binding of water dimer

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Lebedev Nikolay Gennadievich

Doctor of Physical and Mathematical Sciences, Professor, Department of Theoretical Physics and Wave Phenomena, Volgograd State University
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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Abstract. The quantum chemical calculation of the potential energy surface profile of the hydrogen bond of the water dimer has carried out by ab initio Hartree – Fock methods with STO-3G, 6-31G*, 6-31++G** basics. It has shown there is the potential minimum corresponding to the ground state of the water dimer in all ab initio methods. It has shown there are two potential minima of the hydrogen bond of the water dimer separated by the transition.

Key words: water dimer, quantum chemistry, hydrogen bond.

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Ab initio calculations of the potential energy surface of the hyrogen binding of water dimer by Lebedev N.G. is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Science Journal of Volgograd State University. Mathematics. Physics. №1 (14) 2011 pp. 121-126

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