Wang Hongyan, Zhu Zhenghe, Fu Yibei, Wang Xiaolin, Sun Ying. The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule[J]. Chinese Journal of Chemical Physics , 2003, 16(4): 265-269. doi: 10.1088/1674-0068/16/4/265-269
Citation: Wang Hongyan, Zhu Zhenghe, Fu Yibei, Wang Xiaolin, Sun Ying. The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule[J]. Chinese Journal of Chemical Physics , 2003, 16(4): 265-269. doi: 10.1088/1674-0068/16/4/265-269

The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule

doi: 10.1088/1674-0068/16/4/265-269
  • Received Date: 2002-07-09
  • The density function (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structure of the ground state of UC2molecule, which is angular C-U-C, whose equilibrium nuclear distance and dissociation energy are Ruc=0.21276 nm, Rcc=0.15253 nm and -10.5197 eV. The analytic potential energy function of the ground state of UC2(X5B1) has been derived by the many-body expansion theory using the equilibrium geometry structure parameters, dissociation energy and force constants, which is successfully used for describing the equilibrium geometry of UC2(X5B1). Finally, the atomic and molecular reaction dynamic processes for the collisions system of C+UC and U+C2 have been discussed based on the given analytic potential energy function.
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The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule

doi: 10.1088/1674-0068/16/4/265-269

Abstract: The density function (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structure of the ground state of UC2molecule, which is angular C-U-C, whose equilibrium nuclear distance and dissociation energy are Ruc=0.21276 nm, Rcc=0.15253 nm and -10.5197 eV. The analytic potential energy function of the ground state of UC2(X5B1) has been derived by the many-body expansion theory using the equilibrium geometry structure parameters, dissociation energy and force constants, which is successfully used for describing the equilibrium geometry of UC2(X5B1). Finally, the atomic and molecular reaction dynamic processes for the collisions system of C+UC and U+C2 have been discussed based on the given analytic potential energy function.

Wang Hongyan, Zhu Zhenghe, Fu Yibei, Wang Xiaolin, Sun Ying. The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule[J]. Chinese Journal of Chemical Physics , 2003, 16(4): 265-269. doi: 10.1088/1674-0068/16/4/265-269
Citation: Wang Hongyan, Zhu Zhenghe, Fu Yibei, Wang Xiaolin, Sun Ying. The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule[J]. Chinese Journal of Chemical Physics , 2003, 16(4): 265-269. doi: 10.1088/1674-0068/16/4/265-269

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