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???org.dspace.app.webui.jsptag.ItemTag.dcfield??? | Value | Language |
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dc.contributor.advisor | 趙聖德 | |
dc.contributor.author | Yu-Ming Chang | en |
dc.contributor.author | 張育銘 | zh_TW |
dc.date.accessioned | 2021-06-17T02:13:25Z | - |
dc.date.available | 2021-01-04 | |
dc.date.copyright | 2018-01-04 | |
dc.date.issued | 2017 | |
dc.date.submitted | 2017-11-30 | |
dc.identifier.citation | [1] Jurečka, Petr, et al. 'Benchmark database of accurate (MP2 and CCSD (T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.' Physical Chemistry Chemical Physics 8.17 (2006)
[2] Takatani, Tait, et al. 'Basis set consistent revision of the S22 test set of noncovalent interaction energies.' The Journal of chemical physics 132.14 (2010). [3] Podeszwa, Rafał, Konrad Patkowski, and Krzysztof Szalewicz. 'Improved interaction energy benchmarks for dimers of biological relevance.' Physical Chemistry Chemical Physics 12.23 (2010). [4] Zhao, Yan, and Donald G. Truhlar. 'Density functionals with broad applicability in chemistry.' Accounts of chemical research 41.2 (2008). [5] Zhao, Yan, and Donald G. Truhlar. 'Benchmark databases for nonbonded interactions and their use to test density functional theory.' Journal of Chemical Theory and Computation 1.3 (2005). [6] Zhao, Yan, and Donald G. Truhlar. 'Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.' The Journal of Physical Chemistry A 109.25 (2005). [7] Zhao, Yan, and Donald G. Truhlar. 'Density functionals for noncovalent interaction energies of biological importance.' Journal of chemical theory and computation 3.1 (2007). [8] Goerigk, Lars, and Stefan Grimme. 'Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.' Journal of Chemical Theory and Computation 7.2 (2010). [9] Goerigk, Lars, and Stefan Grimme. 'A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions− Assessment of Common and Reparameterized (meta-) GGA Density Functionals.' Journal of Chemical Theory and Computation 6.1 (2009). [10] Tyagi, Onkar S., Harender S. Bisht, and Alok K. Chatterjee. 'Phase transition, conformational disorder, and chain packing in crystalline long-chain symmetrical alkyl ethers and symmetrical alkenes.' The Journal of Physical Chemistry B108.9 (2004). [11] Hobza, Pavel, and Rudolf Zahradník. Intermolecular complexes: the role of van der Waals systems in physical chemistry and in the biodisciplines. Vol. 52. Elsevier Science Ltd, (1988). [12] Saenger, W., and G. A. Jeffrey. Hydrogen bonding in biological structures. Springer-Verlag, Berlin, (1991). [13] Stone, A. J. 'The Theory of Intermolecular Forces Oxford University Press.' New York (1996). [14] M. J. Frisch.; G. W. Trucks,; H. B. Schlegel; G. E. Scuseria; M. A. Robb; J. R. Cheeseman; J. A. Montgomery, Jr.; T. Vreven; K. N.Kudin; J. C.Burant; J. M. Millam; S. S. Iyengar; J Tomasi.; V. Barone; B. Mennucci; M . Cossi; G. Scalmani; N. Rega; G.A. Petersson; H. Nakatsuji; M. Hada; M. Ehara; K. Toyota.; R. Fukuda; J. Hasegawa; M. Ishida; T. Nakajima; Y. Honda; O. Kitao; H. Nakai; M. Klene; Li, X.; J. E. Knox; H. P. Hratchian; J. B. Cross; V. Bakken; C. Adamo; J. Jaramillo; R. Gomperts; R. E. Stratmann; O.Yazyev; A. J. Austin;R. Cammi; C. Pomelli; J. W. Ochterski; P. Y. Ayala; K.Morokuma;G.A.Voth;P. Salvador; J. J. Dannenberg; V. G.Zakrzewski; S.Dapprich; A. D.Daniels; M. C. Strain; O. Farkas; D. K. Malick; A. D.Rabuck; K. Raghavachari; J. B.Foresman; J. V.Ortiz; Q.Cui; A. G.Baboul;S.Clifford; J .Cioslowski; B. B. Stefanov; G. Liu; A. Liashenko; P. Piskorz; I. Komaromi; R. L. Martin; D. J. Fox; T Keith.; M. A. Al-Laham; C. Y.Peng; A.Nanayakkara; M.Challacombe; P. M. W. Gill; B. Johnson;W. Chen; M. W. Wong; C. Gonzalez; and J. A. Pople. Gaussian 03, RevisionD. 01; Gaussian, Inc.: Wallingford, CT, 2004. [15] Parker, Trent M., et al. 'Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies.' The Journal of chemical physics 140.9 (2014). [16] Dunning, Thom H. 'A road map for the calculation of molecular binding energies.' The Journal of Physical Chemistry A 104.40 (2000): 9062-9080. [17] Stone, Anthony. The theory of intermolecular forces. OUP Oxford, (2013). [18] Grimme, Stefan, et al. 'A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.' The Journal of chemical physics 132.15 (2010). [19] Marchetti, Oliver, and Hans-Joachim Werner. 'Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method.' The Journal of Physical Chemistry A 113.43 (2009). [20] Raghavachari, Krishnan, et al. 'A fifth-order perturbation comparison of electron correlation theories.' Chemical Physics Letters 157.6 (1989). [21] Jeziorski, Bogumil, Robert Moszynski, and Krzysztof Szalewicz. 'Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes.' Chemical Reviews 94.7 (1994). [22] Hoja, Johannes, Alexander F. Sax, and Krzysztof Szalewicz. 'Is Electrostatics Sufficient to Describe Hydrogen‐Bonding Interactions?.' Chemistry-A European Journal 20.8 (2014). [23] Marques, Miguel AL, and Eberhard KU Gross. 'Time-dependent density functional theory.' Annu. Rev. Phys. Chem. 55 (2004). [24] Tyagi, Onkar S., Harender S. Bisht, and Alok K. Chatterjee. 'Phase transition, conformational disorder, and chain packing in crystalline long-chain symmetrical alkyl ethers and symmetrical alkenes.' The Journal of Physical Chemistry B108.9 (2004). [25] Dymond, J. H., M. Rigby, and E. B. Smith. 'Intermolecular Potential‐Energy Function for Simple Molecules.' The Journal of Chemical Physics 42.8 (1965). [26] Williams, Donald E., and Thomas L. Starr. 'Calculation of the crystal structures of hydrocarbons by molecular packing analysis.' Computers & Chemistry 1.3 (1977). [27] Allinger, Norman L., et al. 'Conformational analysis. LVII. The calculation of the conformational structures of hydrocarbons by the Westheimer-Hendrickson-Wiberg method.' Journal of the American Chemical Society 89.17 (1967). [28] Boese, Roland, Hans‐Christoph Weiss, and Dieter Bläser. 'The Melting point alternation in the short‐chain n‐alkanes: single‐crystal x‐ray analyses of propane at 30 K and of n‐butane to n‐nonane at 90 K.' Angewandte Chemie International Edition 38.7 (1999). [29] Rezác, Jan, Kevin E. Riley, and Pavel Hobza. 'S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures.' Journal of chemical theory and computation 7.8 (2011). [30] Allen, F. H., et al. 'The hydrogen-bond C–H donor and π-acceptor characteristics of three-membered rings.' Acta Crystallographica Section B: Structural Science 52.4 (1996). [31] Tsuzuki, Seiji, et al. 'The magnitude of the CH/π interaction between benzene and some model hydrocarbons.' Journal of the American Chemical Society122.15 (2000). [32] Tarakeshwar, P., Hyuk Soon Choi, and Kwang S. Kim. 'Olefinic vs aromatic π− h interaction: a theoretical investigation of the nature of interaction of first-row hydrides with ethene and benzene.' Journal of the American Chemical Society123.14 (2001). [33] Řezáč, Jan, and Pavel Hobza. 'Describing noncovalent interactions beyond the common approximations: how accurate is the “gold standard,” CCSD (T) at the complete basis set limit?.' Journal of chemical theory and computation 9.5 (2013). [34] Riley, Kevin E., and Pavel Hobza. 'Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.' The Journal of Physical Chemistry A 111.33 (2007). [35] Rowley, Richard L., Christopher M. Tracy, and Tapani A. Pakkanen. 'Potential energy surfaces for small alcohol dimers I: Methanol and ethanol.' The Journal of chemical physics 125.15 (2006). [36] Jeziorski, Bogumil, Robert Moszynski, and Krzysztof Szalewicz. 'Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes.' Chemical Reviews 94.7 (1994). [37] Hohenstein, Edward G., and C. David Sherrill. 'Wavefunction methods for noncovalent interactions.' Wiley Interdisciplinary Reviews: Computational Molecular Science 2.2 (2012). [38] Mayer, I. 'Towards a “chemical” hamiltonian.' International Journal of Quantum Chemistry 23.2 (1983). [39] Surján, Péter R., István Mayer, and István Lukovits. 'Second-quantization-based perturbation theory for intermolecular interactions without basis set superposition error.' Chemical physics letters 119.6 (1985). [40] Mayer, I. 'Improved chemical energy component analysis.' Physical Chemistry Chemical Physics 14.1 (2012). [41] Dunning Jr, Thom H. 'Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen.' The Journal of chemical physics 90.2 (1989). [42] Boys, S. F_, and Fiorenza de Bernardi. 'The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors.' Molecular Physics 19.4 (1970). [43] Helgaker, Trygve, et al. 'Basis-set convergence of correlated calculations on water.' The Journal of chemical physics 106.23 (1997). [44] Jurečka, Petr, et al. 'Benchmark database of accurate (MP2 and CCSD (T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.' Physical Chemistry Chemical Physics 8.17 (2006). [45] Frisch, M. J. 'Guassian 09, Gaussian, Wallingford, CT.' There is no corresponding record for this reference (2009). [46] Turney, Justin M., et al. 'Psi4: an open‐source ab initio electronic structure program.' Wiley Interdisciplinary Reviews: Computational Molecular Science2.4 (2012). [47] Tsuzuki, Seiji, et al. 'Estimated MP2 and CCSD (T) interaction energies of n-alkane dimers at the basis set limit: Comparison of the methods of Helgaker et al. and Feller.' The Journal of chemical physics 124.11 (2006). [48] Tsuzuki, Seiji, et al. 'Magnitude of interaction between n-alkane chains and its anisotropy: High-level ab initio calculations of n-butane, n-petane, and n-hexane dimers.' The Journal of Physical Chemistry A 108.46 (2004). [49] Kim, Kwang S., S. Karthikeyan, and N. Jiten Singh. 'How Different Are Aromatic π Interactions from Aliphatic π Interactions and Non-π Stacking Interactions?.' Journal of chemical theory and computation 7.11 (2011). [50] Sum, Amadeu K., and Stanley I. Sandler. 'Ab initio calculations of cooperativity effects on clusters of methanol, ethanol, 1-propanol, and methanethiol.' The Journal of Physical Chemistry A 104.6 (2000). [51] Dyczmons, Volker. 'Dimers of ethanol.' The Journal of Physical Chemistry A108.11 (2004). [52] Hermida-Ramón, Jose M., and Miguel A. Rı́os. 'Ab initio molecular orbital analysis of acetaldehyde dimers.: Thermodynamic properties.' Chemical physics letters 290.4 (1998). [53] Hermida-Ramón, Jose M., and Miguel A. Ríos. 'The energy of interaction between two acetone molecules: a potential function constructed from ab initio data.' The Journal of Physical Chemistry A 102.15 (1998). [54] Matsuda, Yoshiyuki, et al. 'Infrared spectroscopy for acetone and its dimer based on photoionization detection with tunable coherent vacuum-ultraviolet light.' Chemical Physics Letters 471.1 (2009). [55] Chocholoušová, Jana, Jaroslav Vacek, and Pavel Hobza. 'Acetic acid dimer in the gas phase, nonpolar solvent, microhydrated environment, and dilute and concentrated acetic acid: ab initio quantum chemical and molecular dynamics simulations.' The Journal of Physical Chemistry A 107.17 (2003). [56] Zeng, Zhi-Yong, Yi-Siang Wang, and Sheng D. Chao. 'Hydrogen bonded dimers of small alkyl substituted amides: Structures, energetics, and spectral analyses based on density functional theory calculations.' Computational and Theoretical Chemistry 1113 (2017). [57] Parsegian, V. Adrian. Van der Waals forces: a handbook for biologists, chemists, engineers, and physicists. Cambridge University Press, (2005). [58] Sedlak, Robert, et al. 'Accuracy of quantum chemical methods for large noncovalent complexes.' Journal of chemical theory and computation 9.8 (2013). | |
dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/68144 | - |
dc.description.abstract | 第一部分為分子間相互作用力數據庫的建立,由於非共價相互作用在化學、生物學和材料科學……等等許多領域都是很重要的研究,在過去幾十年中,新的量子化學方法發展之快速,皆在改善結果的準確度,但作為學術的價值最終都必須與實驗結果比較來確認,理想下所有的經驗模型都是基於實驗數據建立而來,可惜的是,很多情況下,我們所需的參數無法直接從實驗得來,因此有必要建立準確且可用於參數化和驗證經驗模型的數據庫。為了系統性的建立一組以ab initio force field針對非共價相互作用能數據庫,我們選擇以烷、烯、炔(色散能主導)及常見的官能基分子二聚體醇、醛、酸、酮、醯胺(靜電能主導)為計算的對象,使用Gaussian09套裝軟體來模擬和計算二聚體的構型及分子間作用力,經過BSSE(Basis Set Superposition Errors)修正的微擾理論(Møller-Plesset Perturbation Theory,MP2)、偶合簇理論(Coupled Cluster Method)等量子力學理論來計算分子間作用力,其中使用MP2及CCSD(T)方法搭配aug-cc-PVXZ(X=D、T、Q)的基底來計算最佳化構型,另外,與不同基底函數用外插法得到的基底極限值CBS(Complete Basis Set limit)比較,探討基底函數與CBS收斂性的關係。
在建立相互作用能數據庫後,我們使用PSI4軟體中的SAPT(Symmetry-Adapted Perturbation Theory)方法分解出靜電能、誘導能、交換能與色散能,以分析分子間作用力的排斥力及吸引力對分子二聚體的穩定性影響。了解分子間作用力的組成後,我們希望能在比SAPT分析更仔細一步探討這四項能量個別是由分子中哪些團基的相互作用得來,我們將這些團基的相互作用力稱作分子片段團基相互作用力(Molecular segment interaction),由每一類分子從碳數小的分子出發,期許能找到構成相互作用力的規則,並能應用於預估更大分子的相互作用能。 | zh_TW |
dc.description.abstract | The first topic of this research is quantum chemistry calculated intermolecular interaction database. Due to the noncovalent interactions are importance in many areas of chemistry,biology,and material science. In the past decade, we have seen a great acceleration in the development of new quantum chemical methods, those new computational techniques that potentially improve the accuracy of result. As the value of all scientific models must ultimately be determined by comparison with experimental observations, ot would be ideal if the empirical models were based on experimental data. Unfortunately, in many cases, the computed quantity cannot be isolated in an experiment, and direct comparison is thus impossible. In such cases, it is necessary to establish a set of very accurate, well-characterized computational data that can be used to parametrize and validate empirical models. In order to create an ab initio force field database of benchmark interaction energies for noncovalent interactions systematically. The data set consists of 30 complexes dimers. The dimers we chosen so that they represent the motifs and functional groups most commonly, contain alkane, alkene, alkyne(dispersion dominated), alcohol, aldehyde, ketone, acid and amide complexs.We have calculated the intermolecular interaction energy of the dimers with second-order Møller-Plesset perturbation theory(MP2), and coupled cluster(CC) method, and the correction of the basis-set superposition error(BSSE) has been included. In the structure optimization and interaction energy calculations of dimers, we employed MP2 method with Dunning’s correlation consistent basis sets[cc-pVXZ (X=D,T,Q)and aug-cc-pVXZ, (X=D,T,Q)]. In addition, single-point coupled cluster with single and double and perturbative triple excitation (CCSD(T)) calculations were carried out to calibrate the MP2 interaction energy. On the other hand, the complete basis set limit(CBS) can be obtained by extrapolation of sevel basis-set were carried out to calibrate the CCSD(T) interaction energy. The relationship between the basis-set and CBS convergence is discussed.
After the interaction energy database construction is completed, PSI4 software was utilized to apply SAPT method to decompose the intermolecular interaction into four parts, as electrostatic energy, induction energy, dispersion energy, exchange energy, to analyze the repulsion and attraction effect on stability of molecular dimer. Not only to obtain the composition of intermolecular forces, but we also wondering more detailed than the SAPT analysis to explore the four composition are interaction from which group of molecular dimer. | en |
dc.description.provenance | Made available in DSpace on 2021-06-17T02:13:25Z (GMT). No. of bitstreams: 1 ntu-106-R04543051-1.pdf: 4548695 bytes, checksum: 5e04e4173db2564c6590c28f8f4485c0 (MD5) Previous issue date: 2017 | en |
dc.description.tableofcontents | 目錄
口試委員會審定書 # 致謝 I 摘要 II ABSTRACT III 目錄 V 圖目錄 VIII 表目錄 X 第1章 緒論 12 1.1 研究動機 12 1.2 分子間作用力介紹 14 1.3 計算分子間作用力方法介紹 15 第2章 基本理論介紹 17 2.1 量子力學理論 17 2.1.1 薛丁格方程式(Schrödinger equation) 17 2.1.2 波恩奧本海默近似(Born-Oppenheimer Approximation) 19 2.2 Ab initio 分子軌域理論 22 2.2.1 自洽理論 Hartee-Fock approximation(HF) 22 2.2.2 微擾理論Møller-Plesset perturbation theory 25 2.2.3 耦合簇理論 Coupled Cluster Method(CC) 29 2.2.4 對稱性匹配微擾理論Symmetry-Adapted Perturbation Theory (SAPT) 30 2.3 計算方法 32 第3章 計算、模擬結果與討論 34 3.1 量子化學計算結果 34 3.1.1 烷類二聚體構型最佳化及分子間作用力計算 34 3.1.2 烯類二聚體構型最佳化及分子間作用力計算 38 3.1.3 炔類二聚體構型最佳化及分子間作用力計算 43 3.1.4 醇類二聚體構型最佳化及分子間作用力計算 46 3.1.5 醛類二聚體構型最佳化及分子間作用力計算 49 3.1.6 酮類二聚體構型最佳化及分子間作用力計算 52 3.1.7 羧酸類二聚體構型最佳化及分子間作用力計算 54 3.1.8 醯胺類二聚體構型最佳化及分子間作用力計算 57 3.2 SAPT計算結果與分子間團基相互作用分析 60 3.2.1 烷類SAPT計算結果及團基相互作用分析 63 3.2.2 烯類SAPT計算結果及團基相互作用分析 70 3.2.3 炔類SAPT計算結果及團基相互作用分析 77 3.3 含有氫鍵官能基分子之SAPT分析及團基相互作用分析 85 3.3.1 醇類SAPT分析及團基相互作用分析 85 3.3.2 醛類SAPT分析及團基相互作用分析 91 3.3.3 酮類SAPT分析及團基相互作用分析 98 3.3.4 羧酸類SAPT分析及取代效應 104 3.3.5 醯胺類SAPT分析及取代效應 109 3.4 利用長鏈高分子二聚體驗證團基間相互作用力 113 第4章 結論及未來展望 115 4.1 量子化學計算-數據庫建立結論 115 4.2 SAPT分析及分子片段團基相互作用分析 116 4.3 未來展望 116 REFERENCE 117 圖目錄 圖 3-1烷類最佳化二聚體構型 34 圖 3-2烯類最佳化二聚體T構型 38 圖 3-3烯類最佳化二聚體P構型 39 圖 3-4乙炔-戊炔最佳化二聚體構型 43 圖 3-5醇類二聚體最佳化構型 46 圖 3-6醛類最佳化二聚體構型 49 圖 3-7酮類最佳化二聚體構型 52 圖 3-8羧酸類分子最佳化二聚體構型 54 圖 3-9醯胺類分子最佳化二聚體構型 57 圖 3-10乙烷、丙烷二聚體模型示意圖 64 圖 3-11丁烷、戊烷二聚體模型示意圖 65 圖 3-12丙烷、丁烷二聚體構型 66 圖 3-13烷類分子體積計算示意圖 67 圖 3-14己烷分子二聚體模型 69 圖 3-15烯類二聚體P構型 71 圖 3-16烯類二聚體模型示意圖 72 圖 3-17丙烯-丁烯二聚體模型示意圖 74 圖 3-18烯類分子體積計算示意圖 75 圖 3-19丙炔、丁炔二聚體模型示意圖 78 圖 3-20戊炔二聚體模型示意圖 79 圖 3-21乙炔-丙炔二聚體模型示意圖 80 圖 3-22丙烷-乙炔,丁炔-戊炔二聚體模型示意圖 81 圖 3-23炔類分子體積計算示意圖 83 圖 3-24醇類二聚體模型示意圖 86 圖 3-25甲醇-丙烷二聚體分子模型示意圖 87 圖 3-26醇類分子體積計算示意圖 88 圖 3-27丁醇二聚體模型示意圖 90 圖 3-28醛類二聚體模型示意圖 93 圖 3-29乙醛-丙醛、甲醛-丙烷二聚體模型示意圖 94 圖 3-30醛類分子體積計算示意圖 96 圖 3-31酮類二聚體模型示意圖 99 圖 3-32丙酮-丁酮及丙酮-乙烷二聚體模型示意圖 101 圖 3-33丙酮-丙烷二聚體兩種構型模型示意圖 101 圖 3-4酮類二聚體分子體積計算示意圖 103 圖 3-5羧酸類二聚體模型示意圖 105 圖 3-36羧酸類二聚體分子體積計算示意圖 107 圖 3-37醯胺類分子體積計算示意圖 111 圖 3-38十八烷二聚體模型建立示意圖 113 表目錄 表 3-1不同基底函數計算烷類分子間作用力及CBS比較(kcal/mol) 36 表 3-2利用Helgaker及Focal Point方法所計算烷類的基底極限值(kcal/mol) 37 表 3-3不同基底函數計算烯類分子間作用力及CBS比較(kcal/mol) 41 表 3-4利用Helgaker及Focal Point方法所計算烯類的基底極限值(kcal/mol) 42 表 3-5不同基底函數計算炔類分子間作用力及CBS比較(kcal/mol) 45 表 3-6利用Helgaker及Focal Point方法所計算炔類的基底極限值(kcal/mol) 45 表 3-7不同基底函數計算醇類分子間作用力及CBS比較(kcal/mol) 48 表 3-8利用Helgaker及Focal Point方法所計算醇類的基底極限值(kcal/mol) 48 表 3-9不同基底函數計算醛類分子間作用力及CBS比較(kcal/mol) 51 表 3-10利用Helgaker及Focal Point方法所計算醛類的基底極限值(kcal/mol) 51 表 3-11不同基底函數計算酮類分子間作用力及CBS比較(kcal/mol) 53 表 3-12利用Helgaker及Focal Point方法所計算酮類的基底極限值(kcal/mol) 53 表 3-13不同基底函數計算羧酸類鍵結能及CBS比較(kcal/mol) 56 表 3-14利用Helgaker及Focal Point方法所計算羧酸類的基底極限值(kcal/mol) 56 表 3-15不同基底函數計算醯胺類分子間作用力及CBS比較(kcal/mol) 59 表 3-16利用Helgaker及Focal Point方法所計算醯胺類的基底極限值(kcal/mol) 59 表 3-17烷類SAPT分析結果 63 表 3-18烷類增加碳數各項能量的差值 64 表 3-19烷類分子體積與色散能分析表 68 表 3-20烯類SAPT分析結果 70 表 3-21烯類增加碳數各項能量差值 72 表 3-22烯類分子體積與色散能分析表 76 表 3-23炔類SAPT分析結果 77 表 3-24炔類增加碳數各項能量差值 78 表 3-25炔類分子體積與色散能分析表 84 表 3-26醇類二聚體SAPT分析結果(kcal/mol) 85 表 3-27醇類分子體積與色散能分析表 89 表 3-28醛類二聚體SAPT分析結果(kcal/mol) 92 表 3-29醛類分子體積與色散能分析表 97 表 3-30酮類二聚體SAPT分析結果(kcal/mol) 98 表 3-31酮類分子體積與色散能分析表 103 表 3-32羧酸類二聚體SAPT分析結果(kcal/mol) 105 表 3-33羧酸類分子體積與色散能分析表 108 表 3-34醯胺二聚體SAPT分析結果(kcal/mol) 109 表 3-35醯胺類分子體積與色散能分析表 112 表 3-36Hobza計算十八烷相互作用力與本研究估算比較表 114 | |
dc.language.iso | zh-TW | |
dc.title | 利用量子化學方法建立分子二聚體分子間作用力數據庫與SAPT分析 | zh_TW |
dc.title | Quantum Chemistry Calculated Intermolecular Interaction Database and Symmetry-Adapted Perturbation Theory Analysis of Molecular Dimers | en |
dc.type | Thesis | |
dc.date.schoolyear | 106-1 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 黃慶怡,陳俊杉,江志強,鄭原忠 | |
dc.subject.keyword | 相互作用能數據庫,微擾理論,偶合簇理論,非共價相互作用力,分子間作用力,團基相互作用, | zh_TW |
dc.subject.keyword | Intermolecular interaction energy database,Noncovalent interaction,SAPT,functional groups interaction,Moller-Plesset (MP) perturbation theory,coupled cluster(CC) method, | en |
dc.relation.page | 130 | |
dc.identifier.doi | 10.6342/NTU201704427 | |
dc.rights.note | 有償授權 | |
dc.date.accepted | 2017-11-30 | |
dc.contributor.author-college | 工學院 | zh_TW |
dc.contributor.author-dept | 應用力學研究所 | zh_TW |
Appears in Collections: | 應用力學研究所 |
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