国产aaaa级全身裸体精油片_337p人体粉嫩久久久红粉影视_一区中文字幕在线观看_国产亚洲精品一区二区_欧美裸体男粗大1609_午夜亚洲激情电影av_黄色小说入口_日本精品久久久久中文字幕_少妇思春三a级_亚洲视频自拍偷拍

Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl

Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl

  • 期刊名字:中國科學(xué)B輯(英文版)
  • 文件大?。?/li>
  • 論文作者:HUANG ZhengGuo,XIE DaiQian,ZHU
  • 作者單位:Laboratory of Mesoscopic Chemistry,Department of Chemistry
  • 更新時間:2022-11-28
  • 下載次數(shù):
論文簡介

The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules are constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction (icMRCI+Q) method and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeCl, while two dissociation channels are possible and competitive for HXeF. Based on the obtained potentials, vibrational energy levels of HXeCl and HXeF are calculated using the Lanczos algorithm. Our theoretical results are in good agreement with the available observed values. Particularly, the calculated fundamental frequency of the H-Xe stretching vibration including the Xe matrix effect of HXeCl is found to be 1666.6 cm-1, which is only 17.6 cm-1 higher than the recently observed value of 1649 cm-1.

論文截圖
版權(quán):如無特殊注明,文章轉(zhuǎn)載自網(wǎng)絡(luò),侵權(quán)請聯(lián)系cnmhg168#163.com刪除!文件均為網(wǎng)友上傳,僅供研究和學(xué)習(xí)使用,務(wù)必24小時內(nèi)刪除。