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5. Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl

Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：listsetmap

【摘 要】

：

The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules areconstructed by using the internally contracted multi-reference

【作 者】

：

ZhengGuo Huang (1)  DaiQian X 

【机 构】

：

1.LaboratoryofMesoscopicChemistry,2.DepartmentofChemistry

【出 处】

：

中国科学：化学英文版

【发表日期】

：

2007年1期

【关键词】

：

HXeF HXeCl VIBRATIONAL ENERGY LEVEL POTENTIAL ENERGY SURFACE HXeF HXeCl vibratio 

【基金项目】

：

the National Natural Science Foundation of China(Grant Nos.10574068 and 20403011),the China Postdoctoral Science Foundation(Grant No.2004036409),Jiangsu Planned Projects for Postdoctoral Research Fund

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The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules areconstructed by using the internally contracted multi-reference configuration interaction with theDavidson correction(icMRCI+Q)method and large basis sets.The

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