| HO^3^5Cl,HO^3^7Cl,DO^3^5Cl和DO^3^7Cl的振动激发态光谱研究 |
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| 引用本文： | 谢军楷,谢代前,鄢国森.HO^3^5Cl,HO^3^7Cl,DO^3^5Cl和DO^3^7Cl的振动激发态光谱研究[J].化学学报,1996,54(8):756-763. |
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| 作者姓名： | 谢军楷 谢代前 鄢国森 |
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| 作者单位： | 四川大学化学系 |
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| 基金项目： | 国家自然科学基金，高等学校博士点基金资助项目 |
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| 摘 要： | 本文用自洽场组态相互作用方法(SCF-CI)精确计算了次氯酸分子HOCl的振动激发态的能级以及次氯酸分子中的H和Cl分别被D和^3^7Cl取代后的HO^3^7Cl,DO^3^5Cl和DO^3^7Cl的同位素效应, 这些理论计算值与已有的实验结果吻合较好, 还预测了一些尚未观测到的谱线频率及同位素效应。
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| 关 键 词： | 激发态 同位素效应 自洽场 氢同位素 组态 氯同位素 次氯酸 势能面 国家教委高等学校博士学科点专项科研基金 |
Studies of vibrational excited states for molecules HO^3^5Cl, HO^3^7Cl, DO^3^5Cl and DO^3^7Cl |
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| XIE JUNKAI,XIE DAIQIAN,YAN GUOSEN.Studies of vibrational excited states for molecules HO^3^5Cl, HO^3^7Cl, DO^3^5Cl and DO^3^7Cl[J].Acta Chimica Sinica,1996,54(8):756-763. |
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| Authors: | XIE JUNKAI XIE DAIQIAN YAN GUOSEN |
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| Abstract: | In the present paper, the spectra of vibrational excited states for molecules (HO^3^5Cl, HO^3^7Cl, DO^3^5Cl and DO^3^7Cl) have been calculated using self consistant field configuration interaction (SCF-CI) approach. In these molecules (HO^3^7Cl, DO^3^5Cl and DO^3^7), the frequency shifts relative to HOCl species have been calculated out. These theoretical values is in agreement with observed values. From these calculated values on the vibrational excited states of molecules HO^3^5Cl, HO^3^7Cl, DO^3^5Cl and DO^3^7Cl, some unobserved vibrational excited states and their isotopic effects have been predicted based on the new potential energy surface of HOCl molecule. |
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| Keywords: | EXCITED STATE ISOTOPE EFFECT SELF-CONSISTENT FIELD HYDROGEN ISOTOPES CONFIGURATION CHLORINE ISOTOPES HYPOCHLORIC ACID POTENTIAL ENERGY SURFACES |
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