RT3: A Windows program for the Renner-Teller analysis of (2)Pi states of triatomic molecules
文献类型：期刊论文
| 作者 | He, Sheng-Gui1; Clouthier, Dennis J.2 |
| 刊名 | COMPUTER PHYSICS COMMUNICATIONS
 |
| 出版日期 | 2008-05-01 |
| 卷号 | 178期号:9页码:676-684 |
| 关键词 | Renner-teller Spectroscopy Doublet Pi States |
| ISSN号 | 0010-4655 |
| DOI | 10.1016/j.cpc.2007.11.017 |
| 英文摘要 | In 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000256183500005 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/65053]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | He, Sheng-Gui |
| 作者单位 | 1.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 |
| 推荐引用方式 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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来源：化学研究所
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