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排序方式: 共有154条查询结果,搜索用时 31 毫秒
21.
Vácha R Buch V Milet A Devlin JP Jungwirth P 《Physical chemistry chemical physics : PCCP》2007,9(34):4736-4747
Autoionization of water which gives rise to its pH is one of the key properties of aqueous systems. Surfaces of water and aqueous electrolyte solutions are traditionally viewed as devoid of inorganic ions; however, recent molecular simulations and spectroscopic experiments show the presence of certain ions including hydronium in the topmost layer. This raises the question of what is the pH (defined using proton concentration in the topmost layer) of the surface of neat water. Microscopic simulations and measurements with atomistic resolution show that the water surface is acidic due to a strong propensity of hydronium (but not of hydroxide) for the surface. In contrast, macroscopic experiments, such as zeta potential and titration measurements, indicate a negatively charged water surface interpreted in terms of preferential adsorption of OH(-). Here we review recent simulations and experiments characterizing autoionization at the surface of liquid water and ice crystals in an attempt to present and discuss in detail, if not fully resolve, this controversy. 相似文献
22.
On-the-fly dynamics is used to analyze the remarkably anharmonic infrared spectroscopy of crystalline HCl monohydrate, an ionic solid composed of H3O+ and Cl-. The dominant intense infrared feature is shown to originate from specific sections of the hydronium trajectory, in which one of the H-atoms interacts strongly with a neighboring Cl-. 相似文献
23.
Stephens PJ Pan JJ Devlin FJ Krohn K Kurtán T 《The Journal of organic chemistry》2007,72(9):3521-3536
The absolute configurations (ACs) of the iridoid natural products, plumericin (1) and isoplumericin (2), have been re-investigated using vibrational circular dichroism (VCD) spectroscopy, electronic circular dichroism (ECD) spectroscopy, and optical rotatory dispersion (ORD). Comparison of DFT calculations of the VCD spectra of 1 and 2 to the experimental VCD spectra of the natural products, (+)-1 and (+)-2, leads unambiguously to the AC (1R,5S,8S,9S,10S)-(+) for both 1 and 2. In contrast, comparison of time-dependent DFT (TDDFT) calculations of the ECD spectra of 1 and 2 to the experimental spectra of (+)-1 and (+)-2 does not permit definitive assignment of their ACs. On the other hand, TDDFT calculations of the ORD of (1R,5S,8S,9S,10S)-1 and -2 over the range of 365-589 nm are in excellent agreement with the experimental data of (+)-1 and (+)-2, confirming the ACs derived from the VCD spectra. Thus, the ACs initially proposed by Albers-Sch?nberg and Schmid are shown to be correct, and the opposite ACs recently derived from the ECD spectra of 1 and 2 by Els?sser et al. are shown to be incorrect. As a result, the ACs of other iridoid natural products obtained by chemical correlation with 1 and 2 are not in need of revision. 相似文献
24.
T. Bäck B. Cederwall R. Wyss A. Johnson J. Cederkäll M. Devlin J. Elson D.R. LaFosse F. Lerma D.G. Sarantites R.M. Clark P. Fallon I.Y. Lee A.O. Macchiavelli R.W. Macleod 《The European Physical Journal A - Hadrons and Nuclei》1999,6(4):391-397
High-spin states in 88Mo were studied using the Gammasphere germanium detector array in conjunction with the Microball CsI(Tl) charged-particle
detector system. Three γ-ray cascades with dynamic moments of inertia showing similar characteristics to superdeformed rotational
bands observed in the neighbouring A= 80 region have been identified and assigned to the nucleus 88Mo. The quadrupole moment of the strongest band, deduced by the Residual Doppler Shift Method, corresponds to a quadrupole
deformation of β2≈ 0.6. This confirms the superdeformed nature of this band. The experimental data are interpreted in the framework of total
routhian surface calculations. All three bands are assigned to two-quasi-particle proton configurations at superdeformed shape.
Received: 20 May 1999 / Revised version: 25 August 1999 相似文献
25.
26.
Abe F Amidei D Apollinari G Atac M Auchincloss P Baden AR Bamberger A Barnett BA Barbaro-Galtieri A Barnes VE Bedeschi F Behrends S Belforte S Bellettini G Bellinger J Bensinger J Beretvas A Berge JP Bertolucci S Bhadra S Binkley M Blair R Blocker C Bolognesi V Booth AW Boswell C Brandenburg G Brown D Buckley E Budd HS Byon A Byrum KL Campagnari C Campbell M Carey R Carithers W Carlsmith D Carroll JT Cashmore R Cervelli F Chadwick K Chiarelli G Chinowsky W Cihangir S Clark AG Connor D 《Physical review letters》1991,66(23):2951-2955
27.
Abe F Amidei D Apollinari G Ascoli G Atac M Auchincloss P Baden AR Barbaro-Galtieri A Barnes VE Bedeschi F Behrends S Belforte S Bellettini G Bellinger J Bensinger J Beretvas A Berge P Bertolucci S Bhadra S Binkley M Blair R Blocker C Bofill J Bolognesi V Booth AW Brandenburg G Brown D Byon A Byrum KL Campbell M Carey R Carithers W Carlsmith D Carroll JT Cashmore R Cervelli F Chadwick K Chapin T Chiarelli G Chinowsky W Cihangir S Cline D Connor D Contreras M Cooper J Cordelli M Curatolo M Day C 《Physical review D: Particles and fields》1991,44(3):601-616
28.
Abe F Amidei D Apollinari G Atac M Auchincloss P Baden AR Bamberger A Barbaro-Galtieri A Barnes VE Bedeschi F Behrends S Belforte S Bellettini G Bellinger J Bensinger J Beretvas A Berge JP Bertolucci S Bhadra S Binkley M Blair R Blocker C Booth AW Brandenburg G Brown D Buckley E Byon A Byrum KL Campagnari C Campbell M Carey R Carithers W Carlsmith D Carroll JT Cashmore R Cervelli F Chadwick K Chiarelli G Chinowsky W Cihangir S Clark AG Connor D Contreras M Cooper J Cordelli M Crane D Curatolo M 《Physical review D: Particles and fields》1991,43(3):664-686
29.
Abe F Amidei D Apollinari G Atac M Auchincloss P Baden AR Bamberger A Barbaro-Galtieri A Barnes VE Bedeschi F Behrends S Belforte S Bellettini G Bellinger J Bensinger J Beretvas A Berge JP Bertolucci S Bhadra S Binkley M Blair R Blocker C Booth AW Brandenburg G Brown D Buckley E Byon A Byrum KL Campagnari C Campbell M Carey R Carithers W Carlsmith D Carroll JT Cashmore R Cervelli F Chadwick K Chiarelli G Chinowsky W Cihangir S Clark AG Connor D Contreras M Cooper J Cordelli M Crane D Curatolo M 《Physical review D: Particles and fields》1991,44(1):29-52
30.
Abe F Amidei D Apollinari G Ascoli G Atac M Auchincloss P Baden AR Barbaro-Galtieri A Barnes VE Bedeschi F Belforte S Bellettini G Bellinger J Bensinger J Beretvas A Berge P Bertolucci S Bhadra S Binkley M Blair R Blocker C Bofill J Booth AW Brandenburg G Brown D Byon A Byrum KL Campbell M Carey R Carithers W Carlsmith D Carroll JT Cashmore R Cervelli F Chadwick K Chapin T Chiarelli G Chinowsky W Cihangir S Cline D Connor D Contreras M Cooper J Cordelli M Curatolo M Day C DelFabbro R 《Physical review letters》1988,61(16):1819-1822