Can I read CCSD(T) potential energy surface and bound rovibrational level calculations for the Ar–ICl(X) complex on EtoBox?

CCSD(T) potential energy surface and bound rovibrational level calculations for the Ar–ICl(X) complex by Álvaro Valdés; Rita Prosmiti; Pablo Villarreal; Gerardo Delgado-Barrio is a Physics and Astronomy article available to read on EtoBox.

What is CCSD(T) potential energy surface and bound rovibrational level calculations for the Ar–ICl(X) complex about?

The intermolecular potential between Ar atom and ICl fixed at its equilibrium is determined by CCSD(T) calculations. We used effective-core potentials for iodine, augmented correlation consistent basis sets (aug-cc-pVnZ, n 1⁄4 T,Q) for Cl and Ar atoms with an additional set of bond functions. The global potential minimum corresponds to the linear Ar-I-Cl structure with well-depth D e 1⁄4 328:1 cm À1 , r(ArÁ Á ÁI) 1⁄4 3.555 A A and k s 1⁄4 3:45 N m À1 , in accord with the one determined by the experiment with r(ArÁ Á ÁI) 1⁄4 3.576 A A and k s 1⁄4 3:20 N m À1 . Bound state calculations are carried out for J 1⁄4 0 and 1 rotational states. Accordingly, the lowest level corresponds to linear Ar-I-Cl isomers, while stable isomers are also found for T-shaped and antilinear species.

Who reads CCSD(T) potential energy surface and bound rovibrational level calculations for the Ar–ICl(X) complex?

Author

Álvaro Valdés; Rita Prosmiti; Pablo Villarreal; Gerardo Delgado-Barrio

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2003

Language

EN

Field

Physics and Astronomy (Physical Sciences)