The stable geometry configs of the ground and perturbed states of the 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 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
Water dimer, quantum chemistry, electronic structure
Короткий адрес: https://sciup.org/14968660
IDR: 14968660