کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9599044 | 1397439 | 2005 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
D2h top data system (D2hTDS) software for spectrum simulation of X2Y4 asymmetric molecules
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
طیف سنجی
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چکیده انگلیسی
The D2hTDS (D2hTop Data System) program suite has been developed with the aim of studying any rovibrational band or polyad of X2Y4 (D2h) asymmetric top molecules. It is based on the same principles as similar programs from our group already released for various molecular symmetries (Td, Oh, C4v, C2v). We work in the O(3)âD2h chain and this choice has consequences on the method used to specify the input parameters of the programs for Hamiltonian and transition moment calculations. Two examples concerning the ν12 and ν2 bands of the C2H4 molecule are presented. This suite consists of a series of FORTRAN programs called by a script. The whole package is freely accessible through ftp (user anonymous) at jupiter.u-bourgogne.fr or through the World Wide Web at
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 95, Issue 4, 1 November 2005, Pages 521-538
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 95, Issue 4, 1 November 2005, Pages 521-538
نویسندگان
Ch. Wenger, W. Raballand, M. Rotger, V. Boudon,