Ab initio potential energy surfaces for He–Cl2, Ne–Cl2, and Ar–Cl2

Autor:	Jennifer S. Holt, awomir M. Cybulski
Rok vydání:	1999
Předmět:	Bond length Helium compounds Chemistry Ab initio quantum chemistry methods Ab initio General Physics and Astronomy Physical and Theoretical Chemistry Atomic physics Ground state Potential energy Basis set Excitation
Zdroj:	The Journal of Chemical Physics. 110:7745-7755
ISSN:	1089-7690 0021-9606
Popis:	The three-dimensional ground state potential energy surfaces for He–Cl2, Ne–Cl2, and Ar–Cl2 have been calculated using the single and double excitation coupled-cluster approach with noniterative perturbational treatment of triple excitations [CCSD(T)]. Calculations have been performed with the augmented correlation consistent triple zeta basis sets supplemented with an additional set of bond functions. Single point calculations for approximate minima have also been performed with several other basis sets including the quadruple zeta basis set (aug-cc-pVQZ) with bond functions. For He–Cl2 and Ar–Cl2 the CCSD(T) results show that the linear configuration is lower in energy than the T-shaped one. For Ne–Cl2 the CCSD(T) approach predicts the T-shaped configuration to be lower in energy. The linear configuration has been found to be more sensitive than the T-shaped one to the changes of the Cl–Cl bond length with the interaction becoming weaker when the Cl–Cl bond length is shortened from its equilibrium value...
Databáze:	OpenAIRE
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