Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ring polymer molecular dynamics

Kaczmarek, A.*; Shiga, Motoyuki   ; Marx, D.*

Structural and spectroscopic properties of hydrazine, NH, it being a floppy or fluxional molecule in vacuum, are investigated by means of ab initio molecular dynamics, ab initio path integral molecular dynamics, and ab initio ring polymer molecular dynamics simulations in conjunction with on the fly MP2 and CIS(D) electronic structure calculations. This family of methods, combining electronic structure with path integrals, offers a powerful and general computational approach not only to molecular structure determination of floppy or fluxional molecules, but also to evaluation of their electronic and vibrational spectra.