排序方式: 共有13条查询结果,搜索用时 15 毫秒
1.
Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide 下载免费PDF全文
The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq+(q>2) ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons. 相似文献
2.
B~3Σ_u~- X~3Σ_g~- transition in selenium dimer:ab initio multireference configuration interaction calculations 下载免费PDF全文
Theoretical investigation of low-lying electronic states and B 3Σu-X3Σg- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σu- sates and repulsive 1Πu,5Πu states have been made to interpret the predissociation mechanisms of the B3Σu- state. The lifetimes of B3Σu-(ν=0~6) have been calculated with scalar relativistic effects included or excluded,respectively,and reasonably agree with experimental values. 相似文献
3.
4.
PdO/纳米Ce0.6Zr0.35Y0.05O2上甲烷催化氧化性能研究 总被引:2,自引:0,他引:2
采用以十六烷基三甲基溴化铵(CTAB)为模板剂的改进共沉淀法合成了高比表面积(129 m2·g-1)立方相Ce0.6Zr0.35Y0.05O2(CZY(CTAB)固溶体"菜花"状纳米粒子,并以此为载体利用浸渍法制备了PdO含量为4%~10%的催化剂,考察了其对甲烷氧化反应的催化活性.结果表明,4%~10%PdO/CZY(CTAB表现出很好的催化活性在CH4/O2摩尔比1/4,空速50000 h-1和温度360 ℃的反应条件下,甲烷完全氧化成二氧化碳和水.以CZY-CTAB固溶体纳米粒子作载体担载PdO,可大大地减小甲烷转化率随温度变化的"滞后回线"现象.根据表征结果,认为这一优良催化性能与铈锆钇固溶体对活性相PdO的稳定作用及其较大的比表面积有关. 相似文献
5.
采用有机蒙脱土(OMMT)和碳酸镍(NC)为阻燃协效剂,与膨胀型阻燃剂(IFR)三元体系协同阻燃线性低密度聚乙烯(LLDPE).采用热重分析(TGA)、氧指数(LOI)测试、UL-94燃烧测试和锥形量热测试(CONE)研究了LLDPE阻燃体系的热稳定性和燃烧性能;采用红外光谱分析(FT-IR)、数码相机和扫描电子显微镜(SEM)对燃烧残余物的结构和形貌进行了分析.结果表明:固定mnLLDPE/mIFR=7/3,当moMMT/m(LLDPE+IFR)=0.04时,阻燃体系的LOI为31.5%,通过UL-94 V-0级测试,LLDPE-IFR-OMMT的残炭率为15.09%,最大热释放速率(PHRR)相比于纯LLDPE降低了50%;向LLDPE-IFR-OMMT体系中添加NC,少量的NC就能显著增加体系的阻燃性能,当mNC/m(LLDPE+IFR)=0.02时,阻燃体系的LOI为32.7%,LLDPE-IFR-OMMT-NC的残炭率达到19.04%,PHRR相比于纯LLDPE降低了57%.OMMT和NC的加入能催化LLDPE-IFR成炭,形成致密的炭层,增加炭层的强度,从而提高复合材料的阻燃性能. 相似文献
6.
温度及pH敏感性水凝胶的合成及性能研究 总被引:8,自引:0,他引:8
乙烯基吡咯烷酮与丙烯酸共聚物/聚丙烯酸β-羟基丙酯互穿网络水凝胶具有温度及PH双重敏感特性。经验证,在蒸馏水中,聚丙烯酸β-羟基丙酯与丙烯酸间存在络合作用,在缓溶液中,没有这样络合作用。 相似文献
7.
分析僵蚕蛋白酶解多肽类成分的相对分子质量和氨基酸组成。采用高效液相色谱–质谱联用正离子模式进行分析,以Hola C_(18)色谱柱(100 mm×2.1 mm,2.7μm)为分离色谱柱,以0.05%甲酸水溶液和0.05%甲酸–乙腈溶液为流动相,根据质谱一级、二级碎片离子信息,确定酶解多肽类相对分子质量信息和氨基酸组成。僵蚕样品经酶解后得到相对分子质量在500~1 000之间的多肽,经LC–MS分析,多肽由低于10个的氨基酸组成。高效液相色谱–质谱法分析平台可用于分析多肽化合物的相对分子质量和氨基酸组成,这有利于酶解多肽的生物活性分析。 相似文献
8.
boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations 下载免费PDF全文
Theoretical investigation of low-lying electronic states and B3Σu-–X3Σg- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σu- sates and repulsive 1Πu, 5Πu states have been made to interpret the predissociation mechanisms of the B3Σu- state. The lifetimes of B3Σu- (v=0~6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values. 相似文献
9.
温度及pH敏感性N—乙烯基吡咯烷酮与丙烯酸β—羟基丙酯共聚物/聚(丙烯酸)互穿网络水凝胶的合成及其性能研究 总被引:7,自引:0,他引:7
由N-乙烯基吡咯烷酮与丙烯酸β-羟基丙酯共聚物/聚丙酸)所得的互穿网络水凝胶P(NVP-co-β-HPA)/PAA具有温度及pH双重敏感特性,在酸性条件下,由于P(NVP)与PAA间络合作用,随温度升高迅速退胀,在碱性条件下,凝胶的溶胀率远大于酸性条件下的溶胀率,且随温度的升高而逐渐增大。 相似文献
10.