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1.
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 letters》1990,65(18):2243-2246
2.
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 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 D: Particles and fields》1990,41(5):1722-1725
3.
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 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》1989,62(26):3020-3023
4.
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 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》1989,62(6):613-616
5.
6.
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 letters》1989,63(7):720-723
7.
Studies of the vibrational spectra of matrix-isolated M+NO
3
–
ion pairs have been extended to glassy aprotic solvents. The deuterated form of the solvents DMSO, THF, and ACN have windows through the 7- nitrate ionv
3(e) mode infrared region, so it was possible to clearly observe the splitting of the degeneracy of this mode,v
3, produced by the contacting, but solvated, alkali metal cation. Primary attention has been directed to the extent to which this splitting is reduced relative to the argon matrix values. This reduction, which reflects electron-density transfer from the solvating molecules to the ion pairs, is comparable to that observed for H2O and NH3 matrices as the splitting is reduced to 20–35% of the argon-matrix values. The extent of reduction ofv
3 for the different solvents has been related to Gutmann's donicity number scale with the correlation holding well for solvent molecules of comparable size, DMSO, THF and DMF, but breaking down for the smaller linear ACN, apparently because of more molecules in the cation solvation sphere. The matrix data have also been used, through comparison with spectra for saturated liquid solutions of Li+NO
3
–
, to show that the contact ion pair is the dominant species in liquid THF and ACN, whereas the ions are largely solvent separated in DMSO. 相似文献
8.
The Raman active internal vibrational modes of single crystal orthorhombic potassium nitrate have been studied in various polarizations. The full multiplet structure predicted by factor group analysis for the v2 and v3 regions has been observed for the first time. The expected site group splitting of the v4 mode was not observed and can be assumed to be less than 0.5 cm?1. 相似文献
9.
Urbanová M Setnicka V Devlin FJ Stephens PJ 《Journal of the American Chemical Society》2005,127(18):6700-6711
The infrared (IR) and vibrational circular dichroism (VCD) spectra of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid, S-1, in CDCl(3) solution are concentration-dependent, showing that oligomerization occurs with increasing concentration. DFT calculations support the conclusion that the oligomer formed is the cyclic tetramer (S-1)(4), in which S-1 monomers are linked by hydrogen(H)-bonded (COOH)(2) moieties. Due to the existence of two inequivalent tautomeric conformations of each (COOH)(2) moiety, six inequivalent conformations of (S-1)(4) are possible. B3LYP/6-31G* DFT calculations predict that the conformation "aaab", possessing three equivalent (COOH)(2) conformations, a, and one tautomeric conformation, b, has the lowest free energy. B3LYP/6-31G* IR and VCD spectra vary substantially with conformation. The B3LYP/6-31G* IR and VCD spectra of the C=O stretch modes of "aaab" are in excellent agreement with the experimental spectra, while those of all other conformations exhibit poor agreement, confirming the prediction that the "aaab" conformation is the predominant conformation. Comparison of the calculated IR and VCD spectra of the six conformations to the experimental spectra in the range 1100-1600 cm(-1) further supports this conclusion. The study is the first to use VCD spectroscopy to determine the structure of a supramolecular species. 相似文献
10.
T.D. Klots P. Devlin W.B. Collier 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》1997,53(14):2445-2456
Infrared and Raman measurements for benzimidazole are presented and discussed, including its argon-matrix infrared spectrum. To assist in the assignment, benzimidazole's harmonic force fields for the 321G* and 631G* levels were scaled by scaled factors derived by fitting the respective computed force fields of other indene derivatives to previously reported experimental vibrational frequencies. Comparison to the best set of experimental wavenumbers, usually taken from the matrix, shows mean 321G* and 631G* deviations of 7.0 and 5.8 cm−1 for the planar modes, and 14.0 and 6.8 cm−1 for the nonplanar modes, respectively, with much of the error residing in imino-hydrogen group modes. Standard entropies are derived with the matrix wavenumbers and the methods of statistical mechanics. An attempt to determine standard entropies by calorimetric methods was unsuccessful. The triple-point temperature Ttp and enthalpy of fusion Δ1crHm only are reported. 相似文献