ISSN:
1432-2234
Keywords:
Key words: Nitrogen molecule
;
Electronic structure calculations
;
Basis-set limit
;
Binding energy
;
Spectroscopic constants
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Results obtained from nonrelativistic electronic structure calculations using finite Gaussian basis sets are extrapolated to the limit of a complete basis set, employing the results of explicitly correlated coupled-cluster calculations including singles and doubles substitutions (CCSD). For N2, the basis-set limits for the electronic binding energy, equilibrium bond length and harmonic vibrational wave number are established for the CCSD model including a perturbative correction for triples substitutions and for the internally contracted multireference configuration interaction method. The resulting numbers are in good agreement with experimental values.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050335
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