Ab initio self-consistent-field studies of ClNOx (x=1–3)

Publisher Website
Google Scholar
Abstract
Ab initio self‐consistent‐field (SCF) studies of the electronic charge distributions of isomers of ClNOx (x=1–3) are reported. Three basis sets are employed. The first is a 4‐31G basis. The second, only in the ClNOx (x=1, 2) calculations, employed a near Hartree–Fock basis with d orbitals on all centers and is designated PDZ*. The third basis set is a near Hartree–Fock basis, with d orbitals only on the chlorine atom, and is designated PDZ. The geometry of each isomer was optimized at the 4‐31G level. Ionization potentials are calculated from Koopmann’s theorem and from the ΔSCF between the neutral molecule and the positive ion. Dipole moments are also reported. The resulting calculations indicate that the ClNO2 isomers are of comparable electronic stabilities. The calculations for ClNO3 indicate that ClONO2 is 16.0 kcal/mol more stable, electronically than ClOONO. The planar structure for ClONO2 is favored over the nonplanar structure by 80 kcal/mol.

This publication has 30 references indexed in Scilit: