TY - JOUR
T1 - The J-dependent rotational Hamiltonian method for analyzing rovibrational spectra
T2 - Application to HO2, H2O, and O3
AU - Kumar, Praveen
AU - Poirier, Bill
N1 - Funding Information:
This work was supported by research grants from NASA Astrobiology ( NNX13AJ49G-EXO ) and the National Science Foundation ( CHE-1665370 ). A grant from The Robert A. Welch foundation ( D-1523 ) is also acknowledged. Rovibrational energy level calculations presented in this paper were performed using the ScalIT suite of parallel codes.
Funding Information:
This work was supported by research grants from NASA Astrobiology (NNX13AJ49G-EXO) and the National Science Foundation (CHE-1665370). A grant from The Robert A. Welch foundation (D-1523) is also acknowledged. Rovibrational energy level calculations presented in this paper were performed using the ScalIT suite of parallel codes.
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/10/16
Y1 - 2019/10/16
N2 - A J-dependent rotational Hamiltonian method is presented for analyzing rovibrational spectra. The method is designed to: assign/verify (J,Ka,Kc) and v quantum numbers to rovibrational energy levels; fit flexible rotor rotational constants to experimental/theoretical rovibrational energy level data; interpolate/extrapolate missing energy level data; assess the quality/consistency of the rovibrational data. The method resembles the standard “effective Hamiltonian” approach (Watson, 1967, 1968) except that the rotational constants themselves depend on J, which provides a number of advantages. The method is applied here to three molecules: HO2, O3, and H2O.
AB - A J-dependent rotational Hamiltonian method is presented for analyzing rovibrational spectra. The method is designed to: assign/verify (J,Ka,Kc) and v quantum numbers to rovibrational energy levels; fit flexible rotor rotational constants to experimental/theoretical rovibrational energy level data; interpolate/extrapolate missing energy level data; assess the quality/consistency of the rovibrational data. The method resembles the standard “effective Hamiltonian” approach (Watson, 1967, 1968) except that the rotational constants themselves depend on J, which provides a number of advantages. The method is applied here to three molecules: HO2, O3, and H2O.
UR - http://www.scopus.com/inward/record.url?scp=85071267900&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2019.136700
DO - 10.1016/j.cplett.2019.136700
M3 - Article
AN - SCOPUS:85071267900
VL - 733
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
M1 - 136700
ER -