Theoretical prediction of the structure and nonrigidity of octahydroheptaborate(1-). Application of the ab initio/IGLO/NMR method

1993 ◽  
Vol 32 (4) ◽  
pp. 469-473 ◽  
Author(s):  
A. M. Mebel ◽  
O. P. Charkin ◽  
Paul v. R. Schleyer
Keyword(s):  
Theoretical Prediction ◽  
Ab Initio ◽  
Nmr Method

The structures of the hypho-compounds B5H 12− and B6H14: Application of the combined ab initio/IGLO/NMR method

1991 ◽  
Vol 2 (4) ◽  
pp. 499-506 ◽  
Author(s):  
Michael Bühl ◽  
Paul Von Ragué Schleyer ◽  
Michael L. McKee
Keyword(s):  
Ab Initio ◽  
Nmr Method

The absorption spectrum of Ag I in the vacuum ultraviolet

1978 ◽  
Vol 361 (1706) ◽  
pp. 379-398 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Synchrotron Radiation ◽  
Variational Method ◽  
Theoretical Prediction ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Vacuum Ultraviolet ◽  
Rydberg Series ◽  
Hartree Fock ◽  
Doubly Excited

The absorption spectrum of Ag I between 550 Å and 1590 Å has been investigated by using synchrotron radiation as the source of continuum. Over 50 new transitions are reported, nearly all of which can be classified into Rydberg series due to excitation of one electron from the 4d subshell. Identifications are made by comparison with previous studies of the arc spectrum as well as with absorption spectra of related elements. Ab initio Hartree-Fock calculations have revealed the importance of treating 5s 5p 1 P based levels by a separate variational method. Doubly excited configurations are also found, but, in contrast to a previous theoretical prediction, double vacancy production within the 4d subshell is not found to be significant for Ag I.

4,6-Dicarba-8-thia-arachno-nonaborane(10) Revisited. Theoretical Refinement of Its Structure

1999 ◽  
Vol 64 (6) ◽  
pp. 993-1000 ◽  
Author(s):  
Drahomír Hnyk ◽  
Matthias Hofmann ◽  
Paul von Ragué Schleyer
Keyword(s):  
Raman Spectroscopy ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Structural Features ◽  
Ir And Raman Spectroscopy ◽  
Nmr Method ◽  
Ir And Raman ◽  
Rule Out

The structure of the nine-vertex arachno-thiadicarbaborane C2SB6H10 has been established employing the ab initio/IGLO/NMR method. Theoretical IGLO 11B chemical shifts support C and S atom placements at the 4, 6 and 8 positions, respectively, and unambiguously rule out the 4,6,5-C2SB6H10 structural alternative, suggested earlier on the basis of IR and Raman spectroscopy. Important structural features of the 4,6,8-C2SB6H10 geometry include a small B(7)-S(8)-B(9) angle (MP2(fc)/6-31G*: 97.9°) and long S-B bonds (MP2(fc)/6-31G*: 1.905 and 1.924 Å) compared to B-B bonds spanning the 1.71-1.85 Å range.

Sign in / Sign up

Export Citation Format

Share Document