物理学报
物理學報
물이학보
2013年
9期
98-103
,共6页
韩玉龙%李真%汪江洪%凤尔银*%黄武英
韓玉龍%李真%汪江洪%鳳爾銀*%黃武英
한옥룡%리진%왕강홍%봉이은*%황무영
Mg-CO体系%势能面%光谱
Mg-CO體繫%勢能麵%光譜
Mg-CO체계%세능면%광보
Mg-CO complex%potential energy surface%spectrum
采用单双迭代包括非迭代三重激发微扰处理的耦合簇CCSD (T)理论和大的基组,计算了Mg-CO体系的相互作用势,首次得到了该体系解析表达的势能面,发现势能面呈现较弱的各向异性,全域极小势阱深?72.21 cm?1,位于Re=8.98a0和θ=119.09?.利用该势能面,计算了体系的束缚态能级,理论上对光谱常数和微波谱作出了预测.
採用單雙迭代包括非迭代三重激髮微擾處理的耦閤簇CCSD (T)理論和大的基組,計算瞭Mg-CO體繫的相互作用勢,首次得到瞭該體繫解析錶達的勢能麵,髮現勢能麵呈現較弱的各嚮異性,全域極小勢阱深?72.21 cm?1,位于Re=8.98a0和θ=119.09?.利用該勢能麵,計算瞭體繫的束縳態能級,理論上對光譜常數和微波譜作齣瞭預測.
채용단쌍질대포괄비질대삼중격발미우처리적우합족CCSD (T)이론화대적기조,계산료Mg-CO체계적상호작용세,수차득도료해체계해석표체적세능면,발현세능면정현교약적각향이성,전역겁소세정심?72.21 cm?1,위우Re=8.98a0화θ=119.09?.이용해세능면,계산료체계적속박태능급,이론상대광보상수화미파보작출료예측.
The interaction potential energy of Mg-CO complex was calculated by employing ab initio method in the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD (T)] and large basis sets. The potential energy surface expressed by an analytical function was obtained for the first time as far as we know. A single global minimum occurs at Re=8.98a0 andθe=119.09? at an energy of–72.21 cm?1, and the potential energy surface has a weak anisotropy. Based on the potential, the rovibrational energy level structure of the Mg-CO complex was investigated. The microwave transition frequencies and spectroscopic parameters for the Mg-CO complex were theoretically predicted.
