TY - JOUR
T1 - Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations
AU - Bak, Børge
AU - Nicolaisen, Flemming M.
AU - Nielsen, Ole J.
AU - Skaarup, Steen
PY - 1979/1/1
Y1 - 1979/1/1
N2 - Infrared gas phase spectra of ONCN, ONC15N, ON13CN, O15NCN, 18ONCN, O15NC15N, O15N13CN, 18ONC15N and 18ON13CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found.
AB - Infrared gas phase spectra of ONCN, ONC15N, ON13CN, O15NCN, 18ONCN, O15NC15N, O15N13CN, 18ONC15N and 18ON13CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found.
UR - http://www.scopus.com/inward/record.url?scp=4043128978&partnerID=8YFLogxK
U2 - 10.1016/0022-2860(79)80265-3
DO - 10.1016/0022-2860(79)80265-3
M3 - Journal article
AN - SCOPUS:4043128978
SN - 0166-1280
VL - 51
SP - 17
EP - 26
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - C
ER -