AB INITIO calculations of the potential energy surface of the hyrogen binding of water dimer
Автор: Lebedev Nikolay Gennadievich
Журнал: Математическая физика и компьютерное моделирование @mpcm-jvolsu
Рубрика: Химическая физика
Статья в выпуске: 1 (14), 2011 года.
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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.
Water dimer, quantum chemistry, hydrogen bond
Короткий адрес: https://sciup.org/14968661
IDR: 14968661