TH<sub>2</sub> N….H<sub>2</sub>O和THO….HF体系中<inline-formula><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="media/1000-3436-05-01-009-I001.jpg" specific-use="print"/><graphic specific-use="big" xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="alternativeImage/1000-3436-05-01-009-I001.jpg"/><graphic specific-use="small" xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="alternativeImage/1000-3436-05-01-009-I001c.jpg"/></alternatives></inline-formula>蜕变对氢键影响的量子化学研究

朱芝仙; 刘文天; 林跃河; 王德民; 童建昌

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TH₂ N….H₂O和THO….HF体系中蜕变对氢键影响的量子化学研究

研究论文与科研成果报告 | 更新时间：2023-04-23

- TH₂ N….H₂O和THO….HF体系中蜕变对氢键影响的量子化学研究
- THE EFFECTS OF DECAY ON THE HYDROGEN BOND IN TH₂ N….H₂O AND THO….HF——AN AB INITIO MO CALCULATION STUDY
- 辐射研究与辐射工艺学报 1987年5卷第1期页码：49-54
- 作者机构：
  
  1.北京大学
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朱芝仙, 刘文天, 林跃河, 等. TH₂ N….H₂O和THO….HF体系中蜕变对氢键影响的量子化学研究[J]. 辐射研究与辐射工艺学报, 1987,5(1):49-54.

Zhu Zhixian, Liu wentian, Lin Yuehe, et al. THE EFFECTS OF DECAY ON THE HYDROGEN BOND IN TH₂ N….H₂O AND THO….HF——AN AB INITIO MO CALCULATION STUDY[J]. Journal of Radiation Research and Radiation Processing, 1987,5(1):49-54.
朱芝仙, 刘文天, 林跃河, 等. TH₂ N….H₂O和THO….HF体系中蜕变对氢键影响的量子化学研究[J]. 辐射研究与辐射工艺学报, 1987,5(1):49-54. DOI：

Zhu Zhixian, Liu wentian, Lin Yuehe, et al. THE EFFECTS OF DECAY ON THE HYDROGEN BOND IN TH₂ N….H₂O AND THO….HF——AN AB INITIO MO CALCULATION STUDY[J]. Journal of Radiation Research and Radiation Processing, 1987,5(1):49-54. DOI：

摘要

用量子化学从头计算研究了氚化了的TH,2,N…H,2,O和THO…HF二元体系的β蜕变效应。经β蜕变后的N…HO和O…H-F氢键被断裂，最终被离介的NH,2,+，OH,+,离子，H,2,O，HF分子和He原子，也即,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648686&type=,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648702&type=,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648703&type=

Abstract

The effects of decay of trtium on the hydrogen bond N…H--O and O…H--F in tritiated ammonia-hydrogen oxide and tritiated hydrogen oxide-hydrogen fluoride system are studied by ab Initio MO calculation. The N…H--O and O…H--F hydrogen bond system will be broken following β decay and they can decomposed into the ,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648718&type=,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648719&type=,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648706&type=, OH,+, H,2,O, HF and He, e. g.,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648709&type=,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648711&type=,http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=42648710&type=

关键词

氢键从头计算β蜕变集居数分析势能曲线氚化氨氚化氢氧化物

Keywords

Hydrogen bondAb initioβ decayPopulation analysisPotential energy curveTritiated ammoniaTritiated hydrogen oxide

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TH2 N….H2O和THO….HF体系中蜕变对氢键影响的量子化学研究

THE EFFECTS OF DECAY ON THE HYDROGEN BOND IN TH2 N….H2O AND THO….HF——AN AB INITIO MO CALCULATION STUDY

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摘要

Abstract

关键词

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references

TH₂ N….H₂O和THO….HF体系中蜕变对氢键影响的量子化学研究

THE EFFECTS OF DECAY ON THE HYDROGEN BOND IN TH₂ N….H₂O AND THO….HF——AN AB INITIO MO CALCULATION STUDY