| He-N2O偶极矩面及振转跃迁强度的理论研究 |
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| 引用本文： | 周燕子,朱华,谢代前,鄢国森.He-N2O偶极矩面及振转跃迁强度的理论研究[J].高等学校化学学报,2004,25(6):1081-1084. |
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| 作者姓名： | 周燕子 朱华 谢代前 鄢国森 |
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| 作者单位： | 1. 四川大学化学系, 成都 610064;
2. 南京大学化学系理论与计算化学研究所, 南京 210093 |
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| 基金项目： | 国家自然科学基金(批准号: 20173036, 29973027)和教育部高校青年教师奖资助. |
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| 摘 要： | 用超分子MP4方法和大基组(aug-cc-pVTZ)及键函数得到He-N2O体系的分子间从头算势能面及偶极矩面,用离散变量表象方法计算了4He-N2O及3He-N2O体系的振转能级,并进一步计算得到其振转跃迁强度,计算结果很好地解释了实验现象.
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| 关 键 词： | He-N2O 偶极矩 离散变量表象(DVR) 振转能级 跃迁强度 |
| 文章编号： | 0251-0790(2004)06-1081-04 |
| 收稿时间： | 2003-08-21 |
| 修稿时间： | 2003年8月21日 |
Theoretical Studies on Dipole Moment Surface and Ro-vibrational Transition Intensities of He-N2O |
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| ZHOU Yan-Zi,ZHU Hua,XIE Dai-Qian,YAN Guo-Sen.Theoretical Studies on Dipole Moment Surface and Ro-vibrational Transition Intensities of He-N2O[J].Chemical Research In Chinese Universities,2004,25(6):1081-1084. |
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| Authors: | ZHOU Yan-Zi ZHU Hua XIE Dai-Qian YAN Guo-Sen |
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| Institution: | 1. Department of Chemistry, Sichuan University, Chengdu 610065, China;
2. Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China |
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| Abstract: | The intermolecular potential energy surface and dipole moment surface for He-N2O have been calculated by using the forth-order Moller-Plesset（MP4） perturbation theory with a large basis set （AVTZ） augmenting with the midpoint bond function set 3s3p2d. The two-dimensional discrete variable representation method was employed to calculate the ro-vibrational energy level for 4He-N2O and 3He-N2O. The transiton intensities of the rotational transitions in the ν3 region of N2O for the ground vibrational state have been calculated and compared with the observed results. |
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| Keywords: | He-N_2O Dipole moment DVR Ro-vabrational energy levels Transition intensity |
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