Investigation of the intermolecular potential hypersurface of N,N-dimethyl-p-nitroaniline

Abstract

Therefore, P00 = 5, P20 = (4/27) 1/2, and the other Ptm's are zero.For O atoms, the bonding axis is taken to be X(Pl = I), and the population of the lone-pair orbitals is assumed to be two (P2 = P3 = 2) and zc-bonding-orbital population Pz is one, then P00 = 6, ell+ --__(~)1/2, P20 = --(16/243) 1/2, P22 + = -2/37r, P11-= P22---0.References COLAPIETRO, M. & DOMENICANO, A. (1982). Acta Cryst. B38, 1953-1957 AbstractAtom-atom potentials are used to calculate the lattice energy of N,N-dimethyl-p-nitroaniline for a selection of space-group symmetries. The aim is to demonstrate the viability of computer models to select crystal forms of interest in nonlinear optical applications.