Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
The Zero Point Position in Morse's potential and accurate prediction of thermal expansion in metals. / Benassi, Enrico.
в: Chemical Physics, Том 515, 14.11.2018, стр. 323-335.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - The Zero Point Position in Morse's potential and accurate prediction of thermal expansion in metals
AU - Benassi, Enrico
PY - 2018/11/14
Y1 - 2018/11/14
N2 - The analytical expression for the matrix elements between Morse's wavefunctions is shown and a modified temperature-dependent Morse potential was developed and validated. The developed formulae indicate that anharmonicity is responsible for a non-null displacement with respect to the equilibrium position at 0 K, that we call Zero Point Position. With their advantage of being computationally inexpensive and fast, the present model can be used to provide highly accurate theoretical estimation in the internuclear distance at vibrational ground state as well as their temperature dependence for not only diatomic but also polyatomic molecules. The present theoretical model was implemented to the development of a simple atomic-level model for the estimation of temperature-dependent thermal expansion coefficients of bulk metals, and was proved to be an efficient and rapid way for the evaluation of material mechanic properties. These models are analytical and are successfully tested on a series of metals.
AB - The analytical expression for the matrix elements between Morse's wavefunctions is shown and a modified temperature-dependent Morse potential was developed and validated. The developed formulae indicate that anharmonicity is responsible for a non-null displacement with respect to the equilibrium position at 0 K, that we call Zero Point Position. With their advantage of being computationally inexpensive and fast, the present model can be used to provide highly accurate theoretical estimation in the internuclear distance at vibrational ground state as well as their temperature dependence for not only diatomic but also polyatomic molecules. The present theoretical model was implemented to the development of a simple atomic-level model for the estimation of temperature-dependent thermal expansion coefficients of bulk metals, and was proved to be an efficient and rapid way for the evaluation of material mechanic properties. These models are analytical and are successfully tested on a series of metals.
KW - Hypervirial theorem
KW - Morse potential
KW - Second quantisation
KW - Thermal expansion coefficient
KW - Zero Point Position
KW - MECHANICS
KW - TEMPERATURE
KW - EXAFS
KW - DEPENDENCE
KW - MOLECULES
UR - http://www.scopus.com/inward/record.url?scp=85053698405&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2018.09.005
DO - 10.1016/j.chemphys.2018.09.005
M3 - Article
AN - SCOPUS:85053698405
VL - 515
SP - 323
EP - 335
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
ER -
ID: 17562371