A theoretical study of the CH_2N isomers: Molecular structure and energetics

摘要

Molecular structure and energetics of the four isomers of CH_2N, namely H_2CN, trans-HCNH, cis-HCNH, and H_2NC, have been investigated by means of a highly accurate level of theory, i.e., using the coupled cluster method in conjunction with correlation consistent basis sets ranging in size from triple to sextuple zeta. Extrapolation to the complete basis set limit, higher excitations in the cluster operator as well as core correlation and relativistic effects have been considered.