Roudjane Mourad, Launay Françoise, Tchang-Brillet W-U Lydia
Laboratoire d'EEtude du Rayonnement et de la Matière en Astrophysique, UMR 8112 du CNRS, Observatoire de Paris-Meudon, 5 place Jules Janssen, 92195 Meudon Cedex, France.
J Chem Phys. 2006 Dec 7;125(21):214305. doi: 10.1063/1.2400228.
The emission spectrum of the D(2) molecule has been studied at high resolution in the vacuum ultraviolet region 78.5-102.7 nm. A detailed analysis of the two D (1)Pi(u)-->X (1)Sigma(g) (+) and D(') (1)Pi(u) (-)-->X (1)Sigma(g) (+) electronic band systems is reported. New and improved values of the level energies of the two upper states have been derived with the help of the program IDEN [V. I. Azarov, Phys. Scr. 44, 528 (1991); 48, 656 (1993)], originally developed for atomic spectral analysis. A detailed comparison is made between the observed energy levels and solutions of coupled equations using the newest ab initio potentials by Wolniewicz and co-workers [J. Chem. Phys. 103, 1792 (1995); 99, 1851 (1993); J. Mol. Spectros. 212, 208 (2002); 220, 45 (2003)] taking into account the nonadiabatic coupling terms for the D (1)Pi(u) state with the lowest electronic states B (1)Sigma(u) (+), C (1)Pi(u), and B(') (1)Sigma(u) (+). A satisfactory agreement has been found for most of the level energies belonging to the D and D(') states. The remaining differences between observation and theory are probably due to nonadiabatic couplings with other higher electronic states which were neglected in the calculations.
已在78.5 - 102.7纳米的真空紫外区域对D(2)分子的发射光谱进行了高分辨率研究。报告了对两个D (1)Pi(u)-->X (1)Sigma(g) (+)和D(') (1)Pi(u) (-)-->X (1)Sigma(g) (+)电子能带系统的详细分析。借助最初为原子光谱分析而开发的IDEN程序[V. I. 阿扎罗夫，《物理学报》44, 528 (1991); 48, 656 (1993)]，得出了两个上能级的新的和改进的能级值。使用沃尔涅维茨及其同事最新的从头算势[《化学物理杂志》103, 1792 (1995); 99, 1851 (1993); 《分子光谱学杂志》212, 208 (2002); 220, 45 (2003)]，考虑到D (1)Pi(u)态与最低电子态B (1)Sigma(u) (+)、C (1)Pi(u)和B(') (1)Sigma(u) (+)的非绝热耦合项，对观测到的能级与耦合方程的解进行了详细比较。对于属于D和D(')态的大多数能级，已发现令人满意的一致性。观测值与理论值之间的其余差异可能是由于与计算中被忽略的其他更高电子态的非绝热耦合。
