CAJ | 학술논문

使用内收缩多参考组态相互作用方法和相关一致基aug-cc-pVnZ （n ＝Q，5）对BeO分子的光谱性质开展研究。计算了BeO分子X1Σ＋， a3Π和b3Σ＋态的势能曲线，并将3个态的能量外推至完全基组极限。对分子能量进行相对论效应及核价相关效应修正计算。相对论修正计算采用cc-pV5 Z相对论收缩基，核价相关修正计算使用的基组是aug-cc-pCVQZ基。拟合能量修正的外推势能曲线，得到3个态的光谱常数（ Te ， Re ，ωe，ωexe， Be，αe和De）。这些结果与实验结果符合很好。详细讨论了基组、核价相关修正和相对论修正对BeO分子的能量及光谱常数的影响。通过求解双原子分子核运动的振－转Schr?dinger方程，找到了J ＝0时BeO分子3个态的全部振动态及与每一振动态对应的振动能级和惯性转动常数等分子常数。它们与实验结果一致。
사용내수축다삼고조태상호작용방법화상관일치기aug-cc-pVnZ （n ＝Q，5）대BeO분자적광보성질개전연구。계산료BeO분자X1Σ＋， a3Π화b3Σ＋태적세능곡선，병장3개태적능량외추지완전기조겁한。대분자능량진행상대론효응급핵개상관효응수정계산。상대론수정계산채용cc-pV5 Z상대론수축기，핵개상관수정계산사용적기조시aug-cc-pCVQZ기。의합능량수정적외추세능곡선，득도3개태적광보상수（ Te ， Re ，ωe，ωexe， Be，αe화De）。저사결과여실험결과부합흔호。상세토론료기조、핵개상관수정화상대론수정대BeO분자적능량급광보상수적영향。통과구해쌍원자분자핵운동적진－전Schr?dinger방정，조도료J ＝0시BeO분자3개태적전부진동태급여매일진동태대응적진동능급화관성전동상수등분자상수。타문여실험결과일치。
The highly accurate internally contracted multireference configuration interaction method with the David -son modification (MRCI+Q) was employed to calculate the potential energy curves (PECs) of the X1Σ+, a3Πand b3Σ+electronic states of the BeO molecule.The Dunning’s correlation-consistent basis sets, aug-cc-pV5Z and aug-cc-pVQZ, were used.The effects on the PEC by the core-valence correlation and relativistic corrections were taken into account .The relativistic correction calculations were made using the third-order Douglas-Kroll Hamiltonian approxima-tion at the level of a cc-pV5Z-DK basis set.The core-valence correlation corrections were calculated with an aug-cc-pCVQZ basis set.With the PECs obtained, the spectroscopic parameters (Te, Re,ωe,ωexe, Be,αe and De) of each state were determined .On the whole , the most accurate spectroscopic parameters of BeO molecule were determined . Based on these PECs , the whole vibrational states of each state of the non-rotating BeO molecule were computed by nu-merically solving the radial Schr?dinger equation of nuclear motion .The vibrational levels and inertial rotation constants were determined when J =0.Comparison with the available experimental data and other theories showed that the pres -ent spectroscopic parameters and molecular constants were more accurate and complete .