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An ab initio SCF-MO study of the hydrogen bonded complexes CO2…HF, CO2…HCl, SCO…HF and SCO…HCl 氢键配合物CO2…HF, CO2…HCl, SCO…HF和SCO…HCl的从头算SCF-MO研究
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-02-01 DOI: 10.1016/0378-4487(82)80038-1
Alan Hinchliffe
{"title":"An ab initio SCF-MO study of the hydrogen bonded complexes CO2…HF, CO2…HCl, SCO…HF and SCO…HCl","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(82)80038-1","DOIUrl":"10.1016/0378-4487(82)80038-1","url":null,"abstract":"<div><p>Large scale gaussian orbital SCF-MO results are given for the title molecules, including geometry optimization. The calculated hydrogen bond lengths agree well with experiment where comparison is possible, as do the changes in electric dipole moment on complex formation. The changes in electron distribution on complex formation are discussed in terms of Mulliken population indices, and calculated hydrogen bond energies are given.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 2","pages":"Pages 99-107"},"PeriodicalIF":0.0,"publicationDate":"1982-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80038-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79385541","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}
引用次数: 3
Lattice oligomer dynamics 晶格低聚物动力学
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-02-01 DOI: 10.1016/0378-4487(82)80040-X
Worth E. Vaughan
{"title":"Lattice oligomer dynamics","authors":"Worth E. Vaughan","doi":"10.1016/0378-4487(82)80040-X","DOIUrl":"10.1016/0378-4487(82)80040-X","url":null,"abstract":"<div><p>Exact results are obtained for the dynamics of short chains on the cubic lattice in the presence of excluded volume. The dynamics is used to evaluate the vector end-to-end length and squared length correlation functions. These functions are compared to those obtained by computer simulation by Kranbuehl and Verdier for longer chains. A coherent picture of the effects of excluded volume and chain length on the system properties sampled is found.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 2","pages":"Pages 121-131"},"PeriodicalIF":0.0,"publicationDate":"1982-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80040-X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85380843","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}
引用次数: 0
Contributions to the explanation of relaxation processes and photochemical formation of the coloured forms of orthonitrobenzylarenes 对解释正硝基苯基芳烃彩色形态的弛豫过程和光化学形成的贡献
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-02-01 DOI: 10.1016/0378-4487(82)80037-X
Angela Graness, Ernst Heumann, Juergen Kleinschmidt, Wolfgang Triebel, Dieter Klemm, Elisabeth Klemm
{"title":"Contributions to the explanation of relaxation processes and photochemical formation of the coloured forms of orthonitrobenzylarenes","authors":"Angela Graness,&nbsp;Ernst Heumann,&nbsp;Juergen Kleinschmidt,&nbsp;Wolfgang Triebel,&nbsp;Dieter Klemm,&nbsp;Elisabeth Klemm","doi":"10.1016/0378-4487(82)80037-X","DOIUrl":"10.1016/0378-4487(82)80037-X","url":null,"abstract":"<div><p>Photoreactions of 2-(2′, 4′-dinitrobenzyl)-pyridine (<span><math><mtext>1</mtext></math></span>) and 2, 2′, 4, 4′-tetranitrodiphenylmethane (<span><math><mtext>2</mtext></math></span>) were investigated by means of ps-probe beam spectroscopy. It could be shown, that the electronic ground states of aci-nitro-forms and polymethine forms of flashed compounds were populated after 50 ps (compound <span><math><mtext>1</mtext></math></span>) and 30 ps (compound <span><math><mtext>2</mtext></math></span>) direct from excited states of compounds <span><math><mtext>1</mtext></math></span> and <span><math><mtext>2</mtext></math></span>. A possible reaction scheme will be given.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 2","pages":"Pages 89-97"},"PeriodicalIF":0.0,"publicationDate":"1982-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80037-X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74917929","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}
引用次数: 1
Zur bedeutung der trägheitsradien für die abschätzung der spin-gitter-relaxationszeit 角传输速率对研究自旋比率比率所有用
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-01-01 DOI: 10.1016/0378-4487(82)80016-2
Heinz Sterk, Elisabeth Maier
{"title":"Zur bedeutung der trägheitsradien für die abschätzung der spin-gitter-relaxationszeit","authors":"Heinz Sterk,&nbsp;Elisabeth Maier","doi":"10.1016/0378-4487(82)80016-2","DOIUrl":"10.1016/0378-4487(82)80016-2","url":null,"abstract":"<div><p>It is suggested to use the radii of inertia for the determination of ellipsoid-axes needed for the calculation of the spin-lattice-relaxation times. In addition to that the calculation of the relaxation rates will be extended for totally asymmetric ellipsoids. The recommended methods will be tested for various compounds.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 1","pages":"Pages 17-25"},"PeriodicalIF":0.0,"publicationDate":"1982-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80016-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78371827","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}
引用次数: 3
Effets de la liaison hydrogene sur la vibration ν(CH) dans les complexes R2CHOH…Y 氢键对R2CHOH…Y配合物ν(CH)振动的影响
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-01-01 DOI: 10.1016/0378-4487(82)80018-6
J.P. Gallas, C. Binet
{"title":"Effets de la liaison hydrogene sur la vibration ν(CH) dans les complexes R2CHOH…Y","authors":"J.P. Gallas,&nbsp;C. Binet","doi":"10.1016/0378-4487(82)80018-6","DOIUrl":"10.1016/0378-4487(82)80018-6","url":null,"abstract":"<div><p>Complexation effect on CH stretching vibration is investigated in R<sub>2</sub>CHOH…Y complexes (R = CF<sub>3</sub>, CD<sub>3</sub> ; Y = base) by infrared spectroscopy ; it depends on the alcohol molecular conformation. When the CH and OH bands are in the <em>trans</em> position, the observed down shifts of <span><math><mtext>ν</mtext></math></span>(CH) and <span><math><mtext>ν</mtext></math></span>(OH) in the complexation are linearly related ; for the gauche forms, the relation between the down shifts of <span><math><mtext>ν</mtext></math></span>(CH) and <span><math><mtext>ν</mtext></math></span>(OH) depends on R and when R = CF<sub>3</sub> it moreover depends on the basicity of Y. So, the directional character of the electronic displacement in H bonding is shown. No significant effect of the complexation on the integrated intensity of the ν(CH) band is observed. Solvatation of (CF<sub>3</sub>)<sub>2</sub>CHOH…Y by Y bases may be due to a C-H…Y hydrogen bonding.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 1","pages":"Pages 39-51"},"PeriodicalIF":0.0,"publicationDate":"1982-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80018-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88275011","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}
引用次数: 2
Relaxation processes of some long chain aliphatic aldehydes 一些长链脂肪醛的弛豫过程
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-01-01 DOI: 10.1016/0378-4487(82)80017-4
H.A. Khwaja , S. Walker
{"title":"Relaxation processes of some long chain aliphatic aldehydes","authors":"H.A. Khwaja ,&nbsp;S. Walker","doi":"10.1016/0378-4487(82)80017-4","DOIUrl":"10.1016/0378-4487(82)80017-4","url":null,"abstract":"<div><p>The dielectric absorption of seven aliphatic straight chain aldehydes has been examined in a polystyrene matrix between 80 and 325 K and in the 50 to 10<sup>5</sup> Hz region. For each solute two sets of absorption curves were found, one around 100 K and the other in approximately the 200 – 300 K region. The relaxation data for the 100 K region has been identified with segmental rotation and probably, with rotation about the C  CHO bond as well. The higher temperature process, which involves relaxation of appreciably larger units, may well be an overlap of molecular and larger segmental rotation. n-Nonanal was examined in a polystyrene and a polypropylene matrix and in both cases gave low and high temperaure absorption curves. The parameters for the former were almost independent of the medium whereas those for the latter process exhibited considerable variation.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 1","pages":"Pages 27-38"},"PeriodicalIF":0.0,"publicationDate":"1982-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80017-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77433756","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}
引用次数: 3
Association of optically active ions III: diastereomeric ion pair formation in histidine-glutamic acid mixtures 光学活性离子的结合III:组氨酸-谷氨酸混合物中非对映异构体离子对的形成
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-01-01 DOI: 10.1016/0378-4487(82)80015-0
Beatrice E. Akabue, Paul Hemmes
{"title":"Association of optically active ions III: diastereomeric ion pair formation in histidine-glutamic acid mixtures","authors":"Beatrice E. Akabue,&nbsp;Paul Hemmes","doi":"10.1016/0378-4487(82)80015-0","DOIUrl":"10.1016/0378-4487(82)80015-0","url":null,"abstract":"<div><p>Conductometric titrations of equimolar mixtures of L-glutamic acid and L-histidine indicate that these species interact more strongly than L-glutamic acid with D-histidine in dilute solution. The presence of ion pairs is confirmed by the UV spectrum of these solutions. No such stereospecific interactions were found between L-glutamic acid and L-lysine or L-ornithine. The conductometric titration curves of these compounds are identical with that of L-glutamic acid with the DL mixture of the basic amino acids.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 1","pages":"Pages 11-15"},"PeriodicalIF":0.0,"publicationDate":"1982-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80015-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77960092","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}
引用次数: 0
A bibliography on applications of random walks in theoretical chemistry and physics 随机漫步在理论化学和物理中的应用
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-01-01 DOI: 10.1016/0378-4487(82)80019-8
L.H. Liyanage, C.M. Gulati, J.M. Hill
{"title":"A bibliography on applications of random walks in theoretical chemistry and physics","authors":"L.H. Liyanage,&nbsp;C.M. Gulati,&nbsp;J.M. Hill","doi":"10.1016/0378-4487(82)80019-8","DOIUrl":"10.1016/0378-4487(82)80019-8","url":null,"abstract":"","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 1","pages":"Pages 53-72"},"PeriodicalIF":0.0,"publicationDate":"1982-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80019-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77622070","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}
引用次数: 10
Molecular dynamics simulation of a Lennard-Jones triatomic - time autocorrelation functions Lennard-Jones三原子时间自相关函数的分子动力学模拟
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-01-01 DOI: 10.1016/0378-4487(82)80014-9
M.W. Evans
{"title":"Molecular dynamics simulation of a Lennard-Jones triatomic - time autocorrelation functions","authors":"M.W. Evans","doi":"10.1016/0378-4487(82)80014-9","DOIUrl":"10.1016/0378-4487(82)80014-9","url":null,"abstract":"<div><p>The reorientational dynamics of an asymmetric top (a C<sub>2v</sub> symmetry triatomic) are investigated using molecular dynamics simulation. The angular momentum autocorrelation function &lt;<span><math><mtext>J</mtext></math></span>(t).<span><math><mtext>J</mtext></math></span>(0)&gt;/&lt;J<sup>2</sup>(0)&gt; is non-exponential with a very long positive tail. The autocorrelation functions &lt;ℓ<sub>A</sub>(t).<span><math><mtext>ol</mtext></math></span><sub>A</sub>(0)&gt;, &lt;<span><math><mtext>ol</mtext></math></span><sub>B</sub>(t).<span><math><mtext>ol</mtext></math></span><sub>B</sub>(0)&gt; and &lt;<span><math><mtext>ol</mtext></math></span><sub>C</sub>(t).<span><math><mtext>ol</mtext></math></span><sub>C</sub>(0)&gt; of three unit vectors <span><math><mtext>ol</mtext></math></span><sub>A</sub>, <span><math><mtext>ol</mtext></math></span><sub>B</sub> and <span><math><mtext>ol</mtext></math></span><sub>C</sub> fixed in the principle moment of inertia coordinate system are non-exponential for each of the first four Legendre polynomials P<sub>1</sub> to P<sub>4</sub>.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 1","pages":"Pages 1-9"},"PeriodicalIF":0.0,"publicationDate":"1982-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80014-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87744668","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}
引用次数: 7
An ab initio SCF-MO study of the weakly hydrogen bonded complexes CO…HF, CO…HCl, OC…HF and OC…HCl 弱氢键配合物CO…HF, CO…HCl, OC…HF和OC…HCl的从头算SCF-MO研究
Advances in Molecular Relaxation and Interaction Processes Pub Date : 1981-12-01 DOI: 10.1016/0378-4487(81)80056-8
Alan Hinchliffe
{"title":"An ab initio SCF-MO study of the weakly hydrogen bonded complexes CO…HF, CO…HCl, OC…HF and OC…HCl","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(81)80056-8","DOIUrl":"10.1016/0378-4487(81)80056-8","url":null,"abstract":"<div><p>Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R<sub>e</sub>(X…H) and D<sub>e</sub>(X…H) values are given, and in either case the complexes OC…HF and DC…HCl are more stable than the corresponding CO…HX complexes. The changes on electronic distribution on complex formation are discussed in terms of Mulliken population indices.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"21 3","pages":"Pages 151-157"},"PeriodicalIF":0.0,"publicationDate":"1981-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(81)80056-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76259928","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}
引用次数: 10
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