ICCAS OpenIR
RT3: A Windows program for the Renner-Teller analysis of (2)Pi states of triatomic molecules
He, Sheng-Gui1; Clouthier, Dennis J.2
2008-05-01
Source PublicationCOMPUTER PHYSICS COMMUNICATIONS
ISSN0010-4655
Volume178Issue:9Pages:676-684
AbstractIn this work we present Windows and Fortran programs which can be used for the Renner-Teller analysis of the vibronic levels of (2)Pi states of linear, triatomic molecules. The programs can do least squares fitting of term values relative to the lowest energy level within a single (2)Pi state, of combination differences between vibronic levels within a single (2)Pi state or of transitions between the levels of two different (2)Pi states. The algorithm allows for the inclusion of Renner-Teller, spin-orbit, vibrational anharmonicity, Fermi resonance and Sears resonance terms in the Hamiltonian matrices. The Windows program RT3, written in Visual Basic 6.0 with a Fortran DLL engine for the numerically intensive computations, facilitates the construction and editing of input files and comparisons of input and output. For very large calculations, the Fortran code may be run as a stand-alone program on mainframe or other computers, but the Windows version offers significant advantages for common usage.
KeywordRenner-teller Spectroscopy Doublet Pi States
DOI10.1016/j.cpc.2007.11.017
Indexed BySCI
Language英语
WOS IDWOS:000256183500005
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65054
Collection中国科学院化学研究所
Corresponding AuthorHe, Sheng-Gui
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
2.Univ Kentucky, Dept Chem, Lexington, KY 40506 USA
Recommended Citation
GB/T 7714
He, Sheng-Gui,Clouthier, Dennis J.. RT3: A Windows program for the Renner-Teller analysis of (2)Pi states of triatomic molecules[J]. COMPUTER PHYSICS COMMUNICATIONS,2008,178(9):676-684.
APA He, Sheng-Gui,&Clouthier, Dennis J..(2008).RT3: A Windows program for the Renner-Teller analysis of (2)Pi states of triatomic molecules.COMPUTER PHYSICS COMMUNICATIONS,178(9),676-684.
MLA He, Sheng-Gui,et al."RT3: A Windows program for the Renner-Teller analysis of (2)Pi states of triatomic molecules".COMPUTER PHYSICS COMMUNICATIONS 178.9(2008):676-684.
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