The H-NCO bond energy and {delta}H{degree}{sub f} (NCO) from photoionization mass spectrometric studies of HNCO and NCO.

Journal Article · Tue Mar 15 00:00:00 EST 1994 · J. Chem. Phys.

DOI:https://doi.org/10.1063/1.466281· OSTI ID:937696

Ruscic, B; Berkowitz, J

A photoionization mass spectrometric study of HNCO yields the ionization potential (I.P.) (HNCO)=11.595{+-}0.005 eV and the appearance potential (A.P.) (NCO{sup +}/HNCO){le}16.53{sub 2}{+-}0.01{sub 1} eV at 0 K. A similar study of NCO (generated by F+HNCO) gives I.P. (NCO)=11.759{+-}0.006 eV. These observations lead to D0 (H-NCO){le}110.1{+-}0.3 kcal/mol. Additional analysis enables one to infer 28.4{+-}0.5 kcal/mol {le} {Delta}H{sub f 0}{sup 0} (NCO){le}32.8{+-}0.7 kcal/mol. The implication of these results for kinetic modeling of the processes for reduction of NO{sub x} is discussed.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: ER
• DOE Contract Number: DE-AC02-06CH11357
• OSTI ID: 937696
• Report Number(s): ANL/CHM/JA-12154; JCPSA6; TRN: US200905%%392
• Journal Information: J. Chem. Phys., Vol. 100, Issue 6 ; Mar. 15, 1994; ISSN 0021-9606
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
54 ENVIRONMENTAL SCIENCES
IONIZATION POTENTIAL
PHOTOIONIZATION
MASS SPECTROSCOPY
ISOCYANATES
NITROGEN OXIDES
REDUCTION
CHEMICAL REACTION KINETICS