Pub Date : 2015-06-01DOI: 10.4208/JAMS.041815.051515A
global M.-S.Wang
{"title":"Ab initio study of spectroscopic constants and anharmonic force field of hypochlorous acid HO 35 Cl","authors":"global M.-S.Wang","doi":"10.4208/JAMS.041815.051515A","DOIUrl":"https://doi.org/10.4208/JAMS.041815.051515A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"67 1","pages":"103-112"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83168708","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.091615.102815A
global D.-Y.Wang
{"title":"Time-dependent quantum dynamics study of the F + CD 4 → DF + CD 3 reaction","authors":"global D.-Y.Wang","doi":"10.4208/JAMS.091615.102815A","DOIUrl":"https://doi.org/10.4208/JAMS.091615.102815A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"54 89 1","pages":"243-253"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88543021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/jams.040815.050415a
global D.-H.Wang
{"title":"Molecular orientation effect on the photodetachment of a diatomic molecular anion","authors":"global D.-H.Wang","doi":"10.4208/jams.040815.050415a","DOIUrl":"https://doi.org/10.4208/jams.040815.050415a","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"17 1","pages":"119-128"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86035765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.040315.050415A
Pengfei Wang, C. Qi, Meishan Wang, Chuanlu Yang, Jing Li
The equilibrium structure, spectroscopy constants and anharmonic force field of PO − anion have been investigated at MP2, B3LYP, B3P86, B3PW91 methods employing three basis sets, 6-311++G(2d,2p),6-311++G(3df,3pd)and cc-pVQZ, respec- tively. The computed geometries, rotational constants, vibration-rotation interaction constants, quartic centrifugal distortion constants, and coriolis coupling constants of PO − 2 are compared with the available experimental or theoretical data. The fundamen- tal frequencies, rotational constants of ground state, sextic centrifugal distortion con- stants, cubic and quartic force constants of PO − 2 arefirstly predicted. The calculated re- sults show that the B3P86/6-311++G(3df, 3pd) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2. The other DFT methods are also advisable choices to study the anharmonic force field of PO − . The predicted spectroscopic constants may provide the useful data for the experiment studies of the corresponding spectroscopic constants of PO −
{"title":"Theoretical study of the spectroscopic constant and anharmonic force field of PO - 2","authors":"Pengfei Wang, C. Qi, Meishan Wang, Chuanlu Yang, Jing Li","doi":"10.4208/JAMS.040315.050415A","DOIUrl":"https://doi.org/10.4208/JAMS.040315.050415A","url":null,"abstract":"The equilibrium structure, spectroscopy constants and anharmonic force field of PO − anion have been investigated at MP2, B3LYP, B3P86, B3PW91 methods employing three basis sets, 6-311++G(2d,2p),6-311++G(3df,3pd)and cc-pVQZ, respec- tively. The computed geometries, rotational constants, vibration-rotation interaction constants, quartic centrifugal distortion constants, and coriolis coupling constants of PO − 2 are compared with the available experimental or theoretical data. The fundamen- tal frequencies, rotational constants of ground state, sextic centrifugal distortion con- stants, cubic and quartic force constants of PO − 2 arefirstly predicted. The calculated re- sults show that the B3P86/6-311++G(3df, 3pd) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2. The other DFT methods are also advisable choices to study the anharmonic force field of PO − . The predicted spectroscopic constants may provide the useful data for the experiment studies of the corresponding spectroscopic constants of PO −","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"51 1","pages":"92-102"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86519249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.071215.081615A
X. Han
{"title":"The potential energy curves andspectral constants of Si_2N","authors":"X. Han","doi":"10.4208/JAMS.071215.081615A","DOIUrl":"https://doi.org/10.4208/JAMS.071215.081615A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"77 1","pages":"172-178"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86608527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.041215.051515A
C. Yang
{"title":"An ab initio study of the ground and low-lying excited states of LiBe +","authors":"C. Yang","doi":"10.4208/JAMS.041215.051515A","DOIUrl":"https://doi.org/10.4208/JAMS.041215.051515A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"124 1","pages":"63-71"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76132209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.041115.050915A
X. Tan
{"title":"Total cross sections for electron scattering from CF 4 ,C 2 F 4 , C 2 F 6 , C 3 F 8 in the energy range from100 eV to5000 eV","authors":"X. Tan","doi":"10.4208/JAMS.041115.050915A","DOIUrl":"https://doi.org/10.4208/JAMS.041115.050915A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"38 1","pages":"113-118"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73992000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.091515.102215A
Y. H. Zhang
{"title":"Semiclassical diffractive scattering for transport through open rectangular microstructure","authors":"Y. H. Zhang","doi":"10.4208/JAMS.091515.102215A","DOIUrl":"https://doi.org/10.4208/JAMS.091515.102215A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"304 1","pages":"225-233"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79800387","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.072415.082615A
Y. F. Liu
{"title":"Theoretical study of stereodynamics for the S+H 2 (υ=0-2, j=0) → SH+H reaction","authors":"Y. F. Liu","doi":"10.4208/JAMS.072415.082615A","DOIUrl":"https://doi.org/10.4208/JAMS.072415.082615A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"27 5 1","pages":"155-163"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79584198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2015-06-01DOI: 10.4208/JAMS.071315.081515A
K. D.Wang
{"title":"Elastic low-energy electron collisions with methylamine","authors":"K. D.Wang","doi":"10.4208/JAMS.071315.081515A","DOIUrl":"https://doi.org/10.4208/JAMS.071315.081515A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"42 1","pages":"190-196"},"PeriodicalIF":0.0,"publicationDate":"2015-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89134968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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