| Potential energy surfaces and vibrational spectra for isotopomers of N_2O |
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| 引用本文： | 先晖,谢代前,鄢国森. Potential energy surfaces and vibrational spectra for isotopomers of N_2O[J]. 中国科学B辑(英文版), 1998, 0(3) |
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| 作者姓名： | 先晖 谢代前 鄢国森 |
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| 作者单位： | Department of Chemistry，Sichuan University，Chengdu 610064，China |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (GrantNo .2 96 730 2 9) . |
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| 摘 要： | ＴｈｅＮ2Ｏｍｏｌｅｃｕｌｅｐｌａｙｓａｖｅｒｙｉｍｐｏｒｔａｎｔｒｏｌｅｉｎｏｚｏｎｅｃｈｅｍｉｓｔｒｙｉｎｔｈｅａｔｏｍｏｓｐｈｅｒｅ.Ｉｔｓｒｏｖｉｂｒａｔｉｏｎａｌｓｐｅｃｔｒａｃａｎｐｒｏｖｉｄｅｕｓｅｆｕｌｉｎｆｏｒｍａｔｉｏｎａｂｏｕｔｔｈｅｉｎｔｒａｍｏｌｅｃｕｌａｒｄｙｎａｍｉｃｐｒｏｐｅｒｔｉｅｓ.Ｎ2Ｏｉｓａｌｉｎｅａｒｍｏｌｅｃｕｌｅａｔｔｈｅｅｑｕｉｌｉｂｒｉｕｍｇｅｏｍｅｔｒｙｆｏｒｔｈｅｅｌｅｃｔｒｏｎｉｃｇｒｏｕｎｄｓｔａｔｅ.Ｎｕｍｅｒｏｕｓｉｎｖｅｓｔｉｇａｔｉｏ…
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Potential energy surfaces and vibrational spectra for isotopomers of N_2O |
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| XIAN Hui,XIE Daiqian and YAN Guosen. Potential energy surfaces and vibrational spectra for isotopomers of N_2O[J]. Science in China(Chemistry), 1998, 0(3) |
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| Authors: | XIAN Hui XIE Daiqian YAN Guosen |
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| Abstract: | Potential energy surfaces and vibrational spectra for the four isotopomers ( 15 N 14 N 16 O, 14 N 15 N 16 O, 15 N 2 16 O and 15 N 2 18 O) of N 2O have been investigated with the vibrational self consistent field configuration interaction method. It is shown that the isotopomers with the same end atom have similar values of the potential parameters, and that substitution with different end atoms can affect the potential obviously. The calculated vibrational levels are in good agreement with the observed values by the optimization of several potential parameters ( f (1) 1, f (0) 13 , f (1) 3) which are sensitive to isotopic substitutions. |
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| Keywords: | N 2O potential energy surface isotope effect vibrational energy levels. |
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