ISSN:
0040-5744
Keywords:
Key words: van der Waals complex
;
Transition states
;
Extended basis sets
;
Bond functions
;
Electronic correlation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. The stationary points on the intermolecular potential energy surface (PES) for the HF…ClF complex have been investigated at the second-order Møller–Plesset perturbation theory (MP2) level using various extended bais sets, including diffuse functions, and also bond functions. The last ones were placed at different intermolecular positions, for distinct stationary points. The basis set superposition errors (BSSE) were accounted for using the counterpoise method. Besides the anti-H-bonded and H-bonded minimum energy structures, four transition state structures were also located on the PES. It was shown that higher polarization functions are required for the description of the anti H-bonded isomer and diffuse functions had to be included for the H-bonded isomer. The bond functions are able to replace the f (Cl, F) and d(H) polarization functions at a lower computational cost. However, for the H-bonded isomer intramolecular electron correlation also plays an important role. So we have to use diffuse nucleus centered polarization functions for an adequate description of intermolecular and intramolecular correlation.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01129214
Permalink
