MOM 2006 journal for pdf.pmd - University of Michigan-Flint

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F G H Figure 3: Three possible NO adsorption complexes Table 3: Optimized geometries of the NO adsorption complexes Adsorption Type 1T 3T –H 3T -OH Distance (Å) Al-Cu Cu-N Cu-O N-O Bond Angle (degrees) Cu-N-O Cu-O-N O-Cu-N O-Cu-O Dihedral Angle (degrees) O-Cu-N-O F G H 2.7793 2.8323 2.7706 1.7191 - 1.8351 - 1.7589 1.8625 1.1777 1.1880 1.2421 149.8 - 71.9 - 180.0 68.6 123.5 - 114.9 - 140.3 126.2 88.5 0.0 0.0 F G H 2.7898 2.7763 2.7706 1.7241 - 1.8351 - 1.7667 1.8625 1.1759 1.1862 1.2421 149.2 - 71.6 - 180.0 69.2 139.0 - 115.5 - 138.8 122.3 93.8 0.0 0.0 F G H 2.8186 2.8082 2.8010 1.7095 - 1.8395 - 1.7683 1.8629 1.1723 1.1839 1.2397 180.0 - 71.5 - 180.0 69.4 139.6 - 116.0 - 139.4 123.0 0.0 0.0 0.0 Distance (Å) Al-Cu Cu-N Cu-O N-O Bond Angle (degrees) Cu-N-O Cu-O-N O-Cu-N O-Cu-O Dihedral Angle (degrees) O-Cu-N-O 5T –H F G H 2.7851 2.7702 2.7755 1.9387 - 2.0237 - 2.1052 1.9978 1.1184 1.1294 1.1516 180.0 - 72.1 - 180.0 74.6 139.7 - 119.5 - 139.4 126.0 0.0 0.0 0.0 5T -OH F G H 2.7968 2.7619 - 1.7493 - - - 1.7726 - 1.1743 1.1826 - 144.7 - - - 180.0 - 135.9/ - - 140.7 - 136.9/ - 139.4 77.0 0.0 - 10T F G H 2.8198 2.8090 - 1.7145 - - - 1.7759 - 1.1703 1.1826 - 180.0 - - - 180.0 - 139.0 - - - 138.8 - 0.0 0.0 - Meeting of Minds 2006 74
The relative energies of the NO adsorption complexes at the HF level show little variation among all the clusters (Table 4). There seems to be an anomaly with the 5T –OH HF energies. Looking at the DFT results, complex H is not a stable structure. Therefore the energy difference between complexes F and G is in the same range as the rest of the clusters. The calculated energies at the HF level indicate that complex F is the most stable and, therefore, the most likely adsorption type. The G and H complexes are relatively closer in energy. DFT energies, however, differ significantly from the HF energies. Most of the clusters still indicated complex F as the most stable, and G is significantly higher in energy than H. The substantial differences in energies at the DFT level demonstrate the importance of electron correlation in the calculations. The 5T –H cluster provides contradictory results, though. The trend continues, however, with –OH termination. This seems to indicate that hydrogen termination is not as accurate a model of zeolite as the hydroxyl terminated clusters. Given the DFT energies, complex G is clearly the least stable of the adsorption complexes. The cluster size also makes the difference in the DFT calculations. In general, the cluster models indicate that the F complex is the most stable, followed by the G complex. When the cluster size reaches 5T and 10T, the H structure can no longer be obtained. This indicates that the H structure is not a minimum on the potential energy surface. As such, this might be a reasonable initial guess for a transition state, though that is not the focus of this study. Table 4: Relative Energies ( kcal mol) of the NO adsorption complex 1T 3T -H 3T -OH 5T -H 5T -OH 10T HF F 0.0 0.0 0.0 0.0 18.41 0.0 G 5.52 4.27 3.94 3.86 21.96 3.06 H 4.56 6.34 7.99 6.77 0.0 - DFT F 0.0 0.0 0.0 4.45 0.0 0.0 G 28.49 24.89 25.06 19.46 21.39 22.33 H 6.55 4.89 4.96 0.0 - - Summary The most obvious conclusion from this data is that the cluster size has a significant impact on the energies of the complexes as well as on the geometries. The H complex is a local minimum with smaller clusters but not in the large clusters. The 5T–H cluster provides results that are contrary to the general trends. This data displayed the H complex as the most stable, while F was the most stable in all other cases. Additionally, the NO 2 complexes are also greatly influenced by the cluster size. The A, B, and D complexes occur with certain clusters and not with others. The reason for this is as yet unclear. In all cases, though, the DFT calculations indicate that the E complex is the most stable NO 2 complex. In addition to the effects of the cluster size, the level of theory also impacts the results. Electron correlation from the DFT calculations contributes to a large increase in the relative energy of the G complex. From HF energies alone, it is not clear whether the G or H complex is more stable. DFT results, however, show a clear difference in energy between these two adsorption complexes. Complex G, then, is clearly the least stable complex, while H is not a local minimum, and thus not a stable adsorption complex, in the large clusters. The HF energies also do not clearly indicate the most Meeting of Minds 2006 75
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Meeting of Minds XIV Journal of Und
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ABOUT THE MEETING OF MINDS: JOURNAL
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TABLE OF CONTENTS Preface Contribut
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DIFFERENCES IN TEACHING: INNER-CITY
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1995. The teacher believed they are
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In studies of age related declines
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slightly smaller than the incongrue
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Since the requirements of surviving
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Table 2 Observed behaviors of Imara
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Figure 2 Relative frequencies of de
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References Alexander, R. D. “The
Page 23 and 24:
She goes for it. She proves to the
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Hypotheses The current study examin
Page 27 and 28:
Previous fMRI research suggests tha
Page 29 and 30: [LDL’s] carry cholesterol from th
Page 31 and 32: for amounts in excess of 0.5 grams.
Page 33 and 34: Dewey, David L. “Hydrogenated Oil
Page 35 and 36: These are the tranquillized Fifties
Page 37 and 38: The reader is thrust out of the mem
Page 39 and 40: WHEN THE SAINTS GO MARCHING OUT: CO
Page 41 and 42: What follows is a description of tw
Page 43 and 44: The ceiling of the church is adorne
Page 45 and 46: Against the back wall of the church
Page 47 and 48: Bibliography Bowen, John R. Religio
Page 49 and 50: (Gough, 1957). Because individuals
Page 51 and 52: References Bochner, A., di Salvo V.
Page 53 and 54: It is difficult for many critics, a
Page 55 and 56: It seems clear that Bishop is not a
Page 57 and 58: “SHE WAS ONLY A SLIP OF A THING B
Page 59 and 60: women are strong enough to care for
Page 61 and 62: had the luxury of doing business
Page 63 and 64: Chinese students regularly had as m
Page 65 and 66: The age of the participants ranged
Page 67 and 68: Table 3 illustrates the results of
Page 69 and 70: If I was to further this study, I w
Page 71 and 72: idomain conductivities (σ iL , σ
Page 73 and 74: Meeting of Minds 2006 67
Page 75 and 76: THEORETICAL INVESTIGATIONS ON ADSOR
Page 77 and 78: 1T 3T 5T Figure 1: The cluster mode
Page 79: The N-O bond lengths also show a si
Page 83 and 84: INVESTIGATION OF SUBSTITUTED CYCLOO
Page 85 and 86: were 9 possibilities from the X and
Page 87 and 88: 28 O O RSS NA 8.6 28 O O SSS NA 8.6
Page 89 and 90: As seen from the distance data abov
Page 91 and 92: continually touches her and plays w
Page 93 and 94: In the last scene, Act 5.4, the tra
Page 95 and 96: Tristan was the one who had her bef
Page 97 and 98: Bibliography Béroul. The Romance o
Page 99 and 100: given day one could observe a cheat
Page 101 and 102: Many countries have taken Latin Ame
Page 103 and 104: References and Works Cited Andaló,
Page 105 and 106: differentiates human beings from an
Page 107 and 108: has to beg the wind to help her. Th
Page 109 and 110: APOCALYPSE, WHEN? Joanne Chiu Facul
Page 111 and 112: Lowell’s energetic diction connec
Page 113 and 114: The apocalypse has come and as with
Page 115 and 116: RELIGION AS A MANIPULATIVE TOOL IN
Page 117 and 118: With a sense of his mastery of stra
Page 119 and 120: References Arenal, Electa and Stace
Page 121 and 122: constructed a visual lexicon aggres
Page 123 and 124: them as the hoods plot their next t
Page 125 and 126: The motivation behind Guston’s re
Page 127 and 128: LANGUAGE ACQUISITION: A PARADOX OF
Page 129 and 130: GUNTHER VON HAGEN’S GESTALT PLAST
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are borrowed directly from the visu
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In general, science museums do not
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The report suggests that war-crimes
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DATA MINING IN BIOINFORMATICS: USIN
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Zealand, which was ranked 77 th in
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THE JENSEN LANDSCAPE AT HENRY AND C
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number of Boxelder trees increased
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Figure 3. The distribution of Sugar
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THE EFFECT OF RETINOIDS ON REGENERA
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deparaffinized in xylene. After the
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A B C Figure 2 Photographs of tadpo
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IU/mL retinoids is the best concent
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