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Ab-initio excitation spectrum of the CO-Ar Van der Waals molecule

机译：CO-Ar Van der Waals分子的从头算激发光谱

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In the present contribution we performed ab initio calculations at the CCSD(T) level of theory in the framework of the supermolecule approach on the CO-Ar van der Waals (vdW) complex. The interaction energy of the ground CO(X~1∑)-Ar(~1S) and excited CO(A~1Π)-Ar(~1S) states and corresponding vertical excitation energies are therefore calculated.

机译：在目前的贡献中，我们在超分子方法的框架内，在CO-Ar van der Waals（vdW）络合物的超分子方法中，从理论上在CCSD（T）一级进行了从头计算。因此，计算出了基态CO（X〜1∑）-Ar（〜1S）和激发CO（A〜1Π）-Ar（〜1S）态的相互作用能以及相应的垂直激发能。

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《RIAO/OPTILAS 2004》|2004年|P.978-981|共4页
会议地点 Porlamar (VE)
作者
H. Castejon; M. C. Salazar; J. L. Paz; A. J. Hernez;
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作者单位

Department of Chemistry, Wilkes University, Wilkes-Barre PA 18766;

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原文格式 PDF
正文语种 eng
中图分类应用光学;
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Ab-initio excitation spectrum of the CO-Ar Van der Waals molecule

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