Ab initio MO study on equilibrium bond distance between Fe and pyridine in bis(pyridine)(porphinato) iron for various electronic states

1985 ◽  
Vol 82 (8) ◽  
pp. 3716-3721 ◽  
Author(s):  
Minoru Saito ◽  
Hiroshi Kashiwagi
Keyword(s):  
Ab Initio ◽  
Bond Distance ◽  
Electronic States ◽  
Ab Initio Mo

Why Selenoxanthone Gives an MC with Bromine:  An Examination of Electronic States of Xanthones and Xanthenes by Electron Spectroscopy and ab Initio MO Calculations

1998 ◽  
Vol 63 (23) ◽  
pp. 8373-8379 ◽  
Author(s):  
Warô Nakanishi ◽  
Satoko Hayashi ◽  
Yoshiaki Kusuyama ◽  
Takeshi Negoro ◽  
Shigeru Masuda ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Spectroscopy ◽  
Electronic States ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Ab Initio MO Analysis of the Excited Electronic States of High-Spin Quintet 2-Methylphenylene-1,3-dinitrene

2006 ◽  
Vol 45 (14) ◽  
pp. 2257-2260 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Electronic States ◽  
Excited Electronic States ◽  
Ab Initio Mo

An ab Initio MO Study on the Structures and Electronic States of Hydrogen-Bonded O3−HF and SO2−HF Complexes

2001 ◽  
Vol 40 (6) ◽  
pp. 1167-1171 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Shigeaki Abe ◽  
Tetsuji Iyama
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Mo ◽  
Hydrogen Bonded

Ab Initio MO Studies on Electronic States of DCNQI Molecules

1999 ◽  
Vol 103 (1) ◽  
pp. 266-270 ◽  
Author(s):  
Yutaka Imamura ◽  
Seiichiro Ten-no ◽  
Yoshitaka Tanimura
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Mo

Ab Initio MO Analysis of the Excited Electronic States of High-Spin Quintet 2-Methylphenylene-1,3-dinitrene

2006 ◽  
Vol 118 (14) ◽  
pp. 2315-2318 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Electronic States ◽  
Excited Electronic States ◽  
Ab Initio Mo

Ab initio CI calculation of the band structure in the A2B1–X2A1 electronic transition of BH2

1981 ◽  
Vol 59 (9) ◽  
pp. 1318-1327 ◽  
Author(s):  
Miljenko Perić ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Bond Distance ◽  
Electronic States ◽  
Structural Data ◽  
Theoretical Work ◽  
Basis Sets ◽  
Theoretical Treatment ◽  
Full Ci ◽  
Bending Modes ◽  
Definition Of

Ab initio MRD-CI calculations have been carried out to nearly full-CI accuracy for several large AO basis sets (including f functions) for the potential curves of the BH2 molecule in its X2A1 and A2B1 electronic states. A two-dimensional vibrational treatment of the bending modes in this system has been performed employing a variational method which takes account of both Renner–Teller coupling and large-amplitude motion. The resulting structural data agree to within 0.002 Å and 2° of measured bond distance and angles and the computed bending frequencies are found to be in error by less than 30 cm−1; in addition predictions of the as yet unobserved stretching frequencies are also reported for both electronic states. In the best theoretical treatment the v2′′ = 0 → v2′ = 1 transition energy to the linear upper state is calculated to be 4145 cm−1, in excellent agreement with the corresponding value of 4190 cm−1 obtained by extrapolation of the three higher-energy band frequencies actually observed by Herzberg and Johns provided a renumbering of these levels (namely as v2′ = 9, 11, and 13) is undertaken relative to the originally preferred experimental interpretation. It is also pointed out that some of the earlier reported discrepancies between calculation and experiment regarding transition energies in this band system are actually due to a misinterpretation of the definition of the experimental fitting parameter T00 in previous theoretical work.

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