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11.
Kim GN Kim EJ Son D Bacala A Imlay R Kirk P McNeil RR Metcalf W Cheng CP Mao ZP Yan Y Xu YT Zhu YC Abashian A Gotow K Kajino F Low E Naito F Piilonen L Childers R Darden C Lusin S Rosenfeld C Wilson S Frautschi M Kagan H Kass R Trahern CG Ko W Lander RL Maeshima K Malchow RL Higashi JR Kurihara Y Maki A Nozaki T Omori T Perez P Sagawa H Sakai Y Sugimoto Y Takaiwa Y Terada S Tsuchiya K Poling R Green J Park IH Sakamoto S Sannes F Schnetzer S Stone R Trentalange S Zimmerman D Miyano K Miyata H 《Physical review letters》1988,61(8):911-914
12.
Kim YK Auchincloss P Blanis D Bodek A Budd H Eno S Fry CA Harada H Ho YH Kumita T Mori T Olsen SL Shaw NM Sill A Thorndike EH Ueno K Zheng HW Imlay R Kirk P Lim J McNeil RR Metcalf W Myung SS Cheng CP Gu P Li J Li YK Mao ZP Xu YT Zhu YC Abashian A Gotow K Hu KP Low EH Mattson ME Piilonen L Sterner KL Lusin S Rosenfeld C Wang AT Wilson S Frautschi M Kagan H Kass R Trahern CG Breedon RE Kim GN Ko W Lander RL Maeshima K Malchow RL Smith JR Stuart D Williams MC Abe K Fujii Y Higashi Y Kim SK 《Physical review letters》1989,63(17):1772-1775
13.
Eno S Auchincloss P Blanis D Bodek A Budd H Fry CA Harada H Ho YH Kim YK Kumita T Mori T Olsen SL Shaw NM Sill A Thorndike EH Ueno K Zheng HW Imlay R Kirk P Lim J McNeil RR Metcalf W Myung SS Cheng CP Gu P Li J Li YK Mao ZP Xu YT Zhu YC Abashian A Gotow K Hu KP Low EH Mattson ME Piilonen L Sterner KL Lusin S Rosenfeld C Wang AT Wilson S Frautschi M Kagan H Kass R Trahern CG Breedon RE Kim GN Ko W Lander RL Maeshima K Malchow RL Smith JR Stuart D Williams MC Abe K Fujii Y Higashi Y Kim SK 《Physical review letters》1989,63(18):1910-1913
14.
15.
Shaw NM Blanis D Bodek A Budd H Coombes R Eno S Fry CA Harada H Ho YH Kim YK Kumita T Mori T Olsen SL Sill A Thorndike EH Ueno K Zheng HW Imlay R Kirk P Lim J McNeil RR Metcalf W Myung SS Cheng CP Gu P Li J Li YK Mao ZP Xu YT Zhu YC Abashian A Gotow K Hu K Low EH Mattson ME Naito F Piilonen L Sterner KL Lusin S Rosenfeld C Wang AT Wilson S Frautschi M Kagan H Kass R Trahern CG Breedon RE Kim GN Ko W Lander RL Maeshima K Malchow RL Smith JR Sparks K Williams MC Abe K Fujii Y Higashi Y Kim SK 《Physical review letters》1989,63(13):1342-1345
16.
A hierarchical family of five three-dimensional potential energy surfaces has been developed for the benchmark He-CO system. Four surfaces were obtained at the coupled cluster singles and doubles level of theory with a perturbational estimate of triple excitations, CCSD(T), and range in quality from the doubly augmented double-zeta basis set to the complete basis set (CBS) limit. The fifth corresponds to an approximate CCSDT/CBS surface (CCSD with iterative triples/CBS, denoted CBS+corr). The CBS limit results were obtained by pointwise basis set extrapolations of the individual counterpoise-corrected interaction energies. For each surface, over 1000 interaction energies were accurately interpolated using a reproducing kernel Hilbert space approach with an R-6+R-7 asymptotic form. In each case, both three-dimensional and effective two-dimensional surfaces were developed. In standard Jacobi coordinates, the final CBS+corr surface has a global minimum at rCO=2.1322a0,R=6.418a0, and gamma=70.84 degrees with a well depth of -22.34 cm-1. The other four surfaces have well depths ranging from -14.83 cm-1 [CCSD(T)/d-aug-cc-pVDZ] to -22.02 cm-1 [CCSD(T)/CBS]. For each of these surfaces the infrared spectrum has been accurately calculated and compared to experiment, as well as to previous theoretical and empirical surfaces. The final CBS+corr surface exhibits root-mean-square and maximum errors compared to experiment (4He) of just 0.03 and 0.04 cm-1, respectively, for all 42 transitions and is the most accurate ab initio surface to date for this system. Other quantities investigated include the interaction second virial coefficient, the integral cross sections, and thermal rate coefficients for rotational relaxation of CO by He, and rate coefficients for CO vibrational relaxation by He. All the observable quantities showed a smooth convergence with respect to the quality of the underlying interaction surface. 相似文献
17.
This empirical analysis of CD data for 7-membered lactams includes examples of all twelve possible structural types in which the lactam is fused to a cyclohexane ring as part of a polycyclic compound. The CD behaviour of several classes of lactams shows ‘dOgura's sign rule’ to be an over-simplification. The signs and values of Δ? for lactams in which the second ring is fused at the 3,4- or 6,7-positions of the lactam ring show considerable deviations from the “normal’ values for 4,5- or 5,6-fused lactams.No simple pattern of group contributions emerged from this analysis, but a correlation of CD behaviour with the torsion angle in the C-CO-NH-C structural component is suggested, on the basis of a study of Dreiding models, and is supported by the result of an X-ray crystallographic analysis of one of the lactams.This study of CD data is extended to a smaller group of lactones with a seven-membered ring, most of which show Cotton effects opposite in sign and of smaller magnitude than those of the corresponding lactams. 相似文献
18.
A. D. Kirk 《Theoretical chemistry accounts》1971,20(2):113-118
The self-quenching of chromium phosphorescence in K3[CrxCo1-x(CN)6] mixed crystals has been studied in the range of very high chromium concentration and a minimum in emission quantum yield has been found at about 80% Cr. Comparison of the Cr emission intensities from K3[Cr(CN)6] doped with 1% of various impurities suggests that the impurity quenching observed in the range 90 to 100% Cr may be a result of the site asymmetry introduced by the impurity. It is suggested that at least two mechanisms of self-quenching are operative in this concentration range and the nature of these is discussed in relationship to present theories of radiationless transitions.
Dedicated to the memory of Professor Hans-Ludwig Schläfer. 相似文献
Zusammenfassung Die Eigenlöschung der Cr(III)-Phosphoreszenz wurde in K3[CrxCo1-x(CN)6]-Mischkristallen im Bereich hoher Cr-Konzentrationen untersucht. Die Quantenausbeuten der Emission zeigten ein Minimum bei etwa 80% Cr. Ein Vergleich der Lumineszenzintensitäten von K3[Cr(CN)6] mit 1% verschiedener Zusätze läßt vermuten, daß die im Bereich von 90–100 % Cr beobachtete Löschung von einer durch die Verunreinigung verursachten Gitterstörung herrührt. — Es wird angenommen, daß in dem untersuchten Konzentrationsbereich mindestens zwei Mechanismen der Eigenlöschung wirksam sind, die anhand der gegenwärtigen Theorien der strahlungslosen Übergänge diskutiert werden.
Résumé L'auto étouffement du chrome phosphorescent à partir de K3[CrxCo1-x(CN)6], cristaux mélanges avait été étudié dans la région de très haute concentration de chrome et un minimum d'émission quantique, il en résultait environ 80% Cr. Comparé à l'intensité d'émission de chrome à partir de K3[Cr(CN)6] contaminé par 1% de diverses impuretés indique que l'étouffement d'impureté qui était observé dans la région de 90 à 100% Cr, peut être le résultat de l'emplacement assimétrique introduit par l'impureté. — II a été suggéré qu'au moins deux mécanismes d'auto étouffement sont à l'oeuvre dans cette région de concentration et leur nature décrite en relation avec les présentes théories de transitions sans radiation.
Dedicated to the memory of Professor Hans-Ludwig Schläfer. 相似文献
19.
-2,3--(3′-hydroxybenzyl)-butyrolactone (1) and 2,3--(3′-hydroxybenzyl)-butane-1,4-diol (2), recently identified in urine, have been synthesised in racemic form. 相似文献
20.
Photophysics of monodisperse platinum-acetylide oligomers: delocalization in the singlet and triplet excited states 总被引:1,自引:0,他引:1
Liu Y Jiang S Glusac K Powell DH Anderson DF Schanze KS 《Journal of the American Chemical Society》2002,124(42):12412-12413
A series of monodisperse Pt-acetylide polymers that contain the [-CC-(p-C6H4)-CC-(t-Pt(PBu3)2)-]n repeat unit has been prepared for n = 1, 2, 3, 4, 5, and 7. The photophysical properties of the series provide information concerning the relationship between the oligomer length and delocalization in the singlet and triplet excited states of the pi-conjugated electron system. The results imply that the singlet excited state is delocalized over approximately 6 repeat units; however, the triplet state is considerably more localized. The triplet energy is almost invariant with oligomer length, but the phosphorescence spectra and triplet nonradiative decay rates indicate that the electron-vibrational coupling in the triplet state decreases with increasing oligomer length. 相似文献