Spectroscopic calculation of asymmetric top free radicals: method and program

Authors
Liu, XY Liu, HP Guo, YQ Huang, GM Lin, JL Gao, H Duan, CX Liu, YY
Citation
Xy. Liu et al., Spectroscopic calculation of asymmetric top free radicals: method and program, PROG NAT SC, 11(2), 2001, pp. 100-108
Citations number
9
Categorie Soggetti
Multidisciplinary
Journal title
PROGRESS IN NATURAL SCIENCE
ISSN journal
10020071 → ACNP
Volume
11
Issue
2
Year of publication
2001
Pages
100 - 108
Database
ISI
SICI code
1002-0071(200102)11:2<100:SCOATF>2.0.ZU;2-B
Abstract
This paper sketches out the effective Hamiltonian and basis set adopted in the spectroscopic calculation of asymmetric top free radicals, and details the machine implementation of the spectral analysis of asymmetric top free radicals, the design and usage of the program package. To demonstrate the a pplication of this program, analyses have been performed on the far infrare d laser magnetic resonance spectrum of (NO2)-N-14-O-16(I = 1) and the infra red diode laser spectrum of the v(3) band of PO2(I = 1/2) using the program .