Analytic Potential Energy Functions for Hydrogen Isotopic Diatomic Molecules Based on   Nuclear Effect

WANG Rong; ZHANG Li; JIANG Gang; ZHU Zheng-he#

doi:10.11804/NuclPhysRev.26.02.150

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WANG Rong, ZHANG Li, JIANG Gang, ZHU Zheng-he#. Analytic Potential Energy Functions for Hydrogen Isotopic Diatomic Molecules Based on Nuclear Effect[J]. Nuclear Physics Review, 2009, 26(2): 150-153. doi: 10.11804/NuclPhysRev.26.02.150

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WANG Rong, ZHANG Li, JIANG Gang, ZHU Zheng-he#. Analytic Potential Energy Functions for Hydrogen Isotopic Diatomic Molecules Based on Nuclear Effect[J]. Nuclear Physics Review, 2009, 26(2): 150-153. doi: 10.11804/NuclPhysRev.26.02.150

Analytic Potential Energy Functions for Hydrogen Isotopic Diatomic Molecules Based on Nuclear Effect

doi: 10.11804/NuclPhysRev.26.02.150

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2009-06-20

Abstract

Based on the correction of the electron energy under BornOppenheimer approximation using nuclear motion effect， the parameters of potential energy functions for hydrogen isotopic diatomic molecules (H₂， HD，HT，D₂， DT，T₂) are calculated with QCISD (T) method and aug-cc-pvqz basis set，and those potential energy functions that indicate the differences from the masses of hydrogen isotopic atoms are obtained. The force constants and spectroscopic data of those molecules are calculated as well. The potential energy functions， force constants， and spectroscopic data of the isotopic diatomic molecules OH， OD，and OT are also derived using QCISD method and aug-cc-pvtz basis set.
- hydrogen isotope molecule,
- MurrellSorbie function,
- nuclear motion,
- isotope effect
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Analytic Potential Energy Functions for Hydrogen Isotopic Diatomic Molecules Based on Nuclear Effect

doi: 10.11804/NuclPhysRev.26.02.150

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2009-06-20

Key words:

Abstract: Based on the correction of the electron energy under BornOppenheimer approximation using nuclear motion effect， the parameters of potential energy functions for hydrogen isotopic diatomic molecules (H₂， HD，HT，D₂， DT，T₂) are calculated with QCISD (T) method and aug-cc-pvqz basis set，and those potential energy functions that indicate the differences from the masses of hydrogen isotopic atoms are obtained. The force constants and spectroscopic data of those molecules are calculated as well. The potential energy functions， force constants， and spectroscopic data of the isotopic diatomic molecules OH， OD，and OT are also derived using QCISD method and aug-cc-pvtz basis set.

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