scholarly journals Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix

2018 ◽  
Vol 20 (5) ◽  
pp. 3296-3302 ◽  
Author(s):  
Yuriko Ono ◽  
Kiyoshi Yagi ◽  
Toshiyuki Takayanagi ◽  
Tetsuya Taketsugu
Keyword(s):  
Vibrational Spectrum ◽  
Vibrational Spectra ◽  
Configuration Interaction ◽  
Vibrational State ◽  
Noble Gas ◽  
Anomalous Effect ◽  
Argon Matrix ◽  
Solid Argon

Anharmonic vibrational state calculations were performed for PtCO and Ar–PtCO via the direct vibrational configuration interaction (VCI) method to get insights into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO.

Vibrational Spectra of Cyclic C8 in Solid Argon

1998 ◽  
Author(s):  
Jose D. Presilla-Marquez ◽  
Jessica Harper ◽  
Jeffrey A. Sheehy ◽  
Patrick G. Carrick ◽  
C. W. Larson
Keyword(s):  
Vibrational Spectra ◽  
Solid Argon

Vibrational spectra and structure of the KO2 complex in solid argon. A far-infrared study

1994 ◽  
Vol 228 (4-5) ◽  
pp. 410-416 ◽  
Author(s):  
Benoît Tremblay ◽  
Laurent Manceron ◽  
Pascale Roy ◽  
Anne-Marie LeQuéré ◽  
Denis Roy
Keyword(s):  
Vibrational Spectra ◽  
Far Infrared ◽  
Infrared Study ◽  
Solid Argon

Oxygen diffusion in a vapor deposited solid argon matrix at 33°K

1974 ◽  
Vol 60 (3) ◽  
pp. 796-798 ◽  
Author(s):  
B. Meyer ◽  
J. L. Metzger
Keyword(s):  
Oxygen Diffusion ◽  
Argon Matrix ◽  
Solid Argon

Nuclear Spin Relaxation of Hydrogen in a Solid Argon Matrix

1979 ◽  
Vol 42 (16) ◽  
pp. 1072-1075 ◽  
Author(s):  
James E. Kohl ◽  
Myron G. Semack ◽  
David White
Keyword(s):  
Spin Relaxation ◽  
Nuclear Spin ◽  
Nuclear Spin Relaxation ◽  
Argon Matrix ◽  
Solid Argon

Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study

1987 ◽  
Vol 42 (4) ◽  
pp. 352-360 ◽  
Author(s):  
Gerhard Raabe ◽  
Wolfgang Schleker ◽  
Eberhard Heyne ◽  
Jörg Fleischhauer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectrum ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Photoelectron Spectrum ◽  
High Reactivity ◽  
Basis Sets ◽  
Rare Gas ◽  
Ab Initio Theory ◽  
Semiempirical Mndo

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.

Millimeter Wave Rotational Transitions of 16O12C32S and 16O13C32S

1974 ◽  
Vol 29 (8) ◽  
pp. 1213-1215 ◽  
Author(s):  
N. W. Larsen ◽  
B. P. Winnewisser
Keyword(s):  
Excited States ◽  
Millimeter Wave ◽  
Vibrational Spectra ◽  
Vibrational State ◽  
Vibrational States ◽  
Ground Vibrational State ◽  
Wave Region ◽  
Rotational Transitions ◽  
Good Agreement

Rotational transitions of 16012C32S and 16013C32S in the ground vibrational state and of 16012C32S in several excited states have been accurately measured in the millimeter wave region for a minimum of four different J values. The analysis of the measured frequencies leads to rotational constants for the following vibrational states: 0 00 0 of 16O13C32S and 0 00 0, 0 1 1c 0, 0 1 1d 0, 0 20 0, 0 22c 0, 0 22d 0, 0 00 1 of 16O12C32S. Since the two components of the 0 22 0 transitions were resolved, an analysis of the l-type resonance was carried out and the interval 0 22 0 - 0 20 0 has been determined to be -4.63(10) cm-1. The result is in good agreement with the presently available determination of this level from vibrational spectra.

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