共查询到3条相似文献,搜索用时 1 毫秒
1.
2.
Machado DF Silva VH Esteves CS Gargano R Macedo LG Mundim KC de Oliveira HC 《Journal of molecular modeling》2012,18(9):4343-4348
The main goal of this paper is to present the rovibrational energies and spectroscopic constants of the Cl(2) molecular system in the relativistic states [Formula: see text], A':(1)2( u ), A:(1)1( u ), [Formula: see text] and [Formula: see text]. More precisely, we have evaluated the Cl(2) ω ( e ), ω ( e ) x ( e ), ω ( e ) y ( e ), α ( e ), γ ( e ) and B ( e ) rovibrational spectroscopic constants using two different procedures. The first was obtained by combining the rovibrational energies, calculated through solving Schr?dinger's nuclear equation and the diatomic rovibrational energy equation. The second was obtained by using the Dunham method. The calculated properties are in good agreement with available experimental data. 相似文献
3.
Jian-feng Guo Wen-jing Shi Fu-de Ren Duan-lin Cao Yuan-sheng Zhang 《Journal of molecular modeling》2013,19(8):3153-3163
The DFT-B3LYP/6-311++G(3df,2p) and MP2(full)/6-311++G(3df,2p) calculations were carried out on the binary complex formed by HM (M?=?Li, Na, K) and HF or the π-electron donor (C2H2, C2H4, C6H6), as well as the ternary system FH???HM???C2H2/C2H4/C6H6. The cooperativity effect between the dihydrogen-bonding and H–M???π interactions was investigated. The result shows that the equilibrium distances R H???H and R M???π in the ternary complex decrease and both the H???H and H–M???π interactions are strengthened when compared to the corresponding binary complex. The cooperativity effect of the dihydrogen bond on the H–M???π interaction is more pronounced than that of the M???π bond on the H???H interaction. Furthermore, the values of cooperativity effect follow the order of FH???HNa???π?>?FH???HLi???π?>?FH???HK???π and FH???HM???C6H6?>?FH???HM???C2H4?>?FH???HM???C2H2. The nature of the cooperativity effect was revealed by the analyses of the charge of the hydrogen atoms in H???H moiety, atom in molecule (AIM) and electron density shifts methods. Figure
Shifts of electron density upon ternary-complex formation indicate the cooperativity effect between the dihydrogen-bonding and H–M???π interactions 相似文献