Lebedev N.G. The stable geometry configs of the ground and perturbed states of the 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 investigation of the geometry and electronic structure of ground and exited states of the water dimer has carried out by the quantum-chemical semi-empirical MNDO, AM1, PM3, RM1 methods and ab initio Hartree – Fock methods with STO-3G, 6-31G*, 6-31++G** basics. The quantitative results describing the geometry, dipole momentum, the energies of highest occupied and lowest unoccupied molecular orbits, the specific energy and the cohesion energy have obtained.

Key words: water dimer, quantum chemistry, electronic structure.

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The stable geometry configs of the ground and perturbed states of the 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. 113-120

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