Configuration interaction calculations on the nitrogen molecule

1974/01/01 by Stephen R. Langhoff, Ernest R. Davidson · 10 citations
Physics and Astronomy · Earth and Planetary Sciences · Chemistry · #Advanced Chemical Physics Studies #Atmospheric Ozone and Climate #Spectroscopy and Laser Applications

paper · doi:10.1002/qua.560080106

Abstract

Abstract A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N 2 has been used in a detailed configuration‐interaction calculation. Second‐order perturbation theory overestimated the correlation energy by 23–50% depending on how H 0 was chosen. Pair‐pair interaction affects the correlation energy by about 20% while quadruple excitations have an 8% effect.

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