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

Abstract:

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 weakly bound CO-Ar van der Waals (vdW) complex in its "near T-shaped" most-stable ground state structure. The corresponding vertical excitation energies from the ground CO(X1Σ)-Ar(1S) to the excited CO(A1Π)-Ar(1S) and CO(A3Π)-Ar(1S) states are calculated as a guideline for future theoretical and experimental work. © 2006 Elsevier B.V. All rights reserved.

Año de publicación:

2006

Keywords:

• BSSE
• Vibrational frequencies
• Van der Waals
• Excitation energy
• CCSD(T)

Fuente:

scopus