A tentative anharmonic force field, including quadratic, cubic
and quartic terms, has been determined for HNC. The force
field is based on observed vibration-rotation data for
HNC and DNC, a previous ab initio SCF calculation of
the quadratic and cubic force constants, and the anharmonic
force fields determined earlier for HCN and
HCP. Using $\alpha$ constants calculated from the force
field, the zero-point rotational constants $B_0$ for the eight
stable isotopic species have been converted to $B_e$, and
hence an improved equilibrium structure has been derived. The
equilibrium bond lengths are found to be
$r_e(HN)=0.9940(8)$~\AA\ and
$r_e(NC)=1.1689(2)$~\AA.
%0 Journal Article
%1 doi:10.1080/00268977800101991
%A Creswell, R.A.
%A Robiette, A.G.
%D 1978
%J Molecular Physics
%K chemistry energy potential spectroscopy surface
%N 3
%P 869-876
%R 10.1080/00268977800101991
%T On the anharmonic force field and equilibrium structure of HNC
%U http://dx.doi.org/10.1080/00268977800101991
%V 36
%X A tentative anharmonic force field, including quadratic, cubic
and quartic terms, has been determined for HNC. The force
field is based on observed vibration-rotation data for
HNC and DNC, a previous ab initio SCF calculation of
the quadratic and cubic force constants, and the anharmonic
force fields determined earlier for HCN and
HCP. Using $\alpha$ constants calculated from the force
field, the zero-point rotational constants $B_0$ for the eight
stable isotopic species have been converted to $B_e$, and
hence an improved equilibrium structure has been derived. The
equilibrium bond lengths are found to be
$r_e(HN)=0.9940(8)$~\AA\ and
$r_e(NC)=1.1689(2)$~\AA.
@article{doi:10.1080/00268977800101991,
abstract = {A tentative anharmonic force field, including quadratic, cubic
and quartic terms, has been determined for HNC. The force
field is based on observed vibration-rotation data for
HNC and DNC, a previous ab initio SCF calculation of
the quadratic and cubic force constants, and the anharmonic
force fields determined earlier for HCN and
HCP. Using $\alpha$ constants calculated from the force
field, the zero-point rotational constants $B_0$ for the eight
stable isotopic species have been converted to $B_e$, and
hence an improved equilibrium structure has been derived. The
equilibrium bond lengths are found to be
$r_e(\ce{HN})=0.9940(8)$~\AA\ and
$r_e(\ce{NC})=1.1689(2)$~\AA.},
added-at = {2015-02-02T18:06:24.000+0100},
author = {Creswell, R.A. and Robiette, A.G.},
biburl = {https://www.bibsonomy.org/bibtex/29d1d427b443358a8d7bb076a2ea8f0f3/drmatusek},
doi = {10.1080/00268977800101991},
eprint = {http://dx.doi.org/10.1080/00268977800101991},
interhash = {9b168612d76347513494bb626c3319e6},
intrahash = {9d1d427b443358a8d7bb076a2ea8f0f3},
journal = {Molecular Physics},
keywords = {chemistry energy potential spectroscopy surface},
month = sep,
number = 3,
pages = {869-876},
timestamp = {2015-02-02T18:06:24.000+0100},
title = {On the anharmonic force field and equilibrium structure of HNC},
url = {http://dx.doi.org/10.1080/00268977800101991 },
volume = 36,
year = 1978
}