scholarly journals Breaking inversion symmetry by protonation: experimental and theoretical NEXAFS study of the diazyniumion, N2H+

2021 ◽  
Author(s):  
Rafael Carvalho Couto ◽  
Weijie Hua ◽  
Rebecka Lindblad ◽  
Ludvig Kjellsson ◽  
Stacey Sorensen ◽  
...  
Keyword(s):  
High Resolution ◽  
Symmetry Breaking ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Inversion Symmetry ◽  
Nexafs Spectrum ◽  
Protonated Species

As an example of symmetry breaking in NEXAFS spectra of protonated species we present a high resolution NEXAFS spectrum of protonated dinitrogen, the diazynium ion N2H+. By ab-initio calculations we...

Inversion Motion and S1Equilibrium Geometry of 4-Fluoroaniline:  Molecular Beam High-Resolution Spectroscopy and ab Initio Calculations

1999 ◽  
Vol 103 (45) ◽  
pp. 8946-8951 ◽  
Author(s):  
M. Becucci ◽  
E. Castellucci ◽  
I. López-Tocón ◽  
G. Pietraperzia ◽  
P. R. Salvi ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
High Resolution Spectroscopy

The structure of SrTiO3(001)-2 × 1 surface analyzed by high-resolution medium energy ion scattering coupled with ab initio calculations

2013 ◽  
Vol 138 (24) ◽  
pp. 244705 ◽  
Author(s):  
Taishi Matsuda ◽  
Yuki Yoshida ◽  
Kei Mitsuhara ◽  
Yoshiaki Kido
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Medium Energy ◽  
Ion Scattering ◽  
Medium Energy Ion Scattering

Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations

2003 ◽  
Vol 118 (3) ◽  
pp. 1214-1220 ◽  
Author(s):  
Zdeněk Zelinger ◽  
Pascal Dréan ◽  
Adam Walters ◽  
Juan Ramon Avilès Moreno ◽  
Marcel Bogey ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Millimeter Wave ◽  
Phase Detection

Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy

1994 ◽  
Vol 101 (7) ◽  
pp. 5585-5595 ◽  
Author(s):  
H. Beckers ◽  
H. Bürger ◽  
R. Kuna ◽  
M. Paplewski ◽  
W. Thiel
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Detection

The vibrational spectra of krypton and xenon difluoride: High‐resolution infrared studies and ab initio calculations

1994 ◽  
Vol 101 (1) ◽  
pp. 1-14 ◽  
Author(s):  
H. Bürger ◽  
R. Kuna ◽  
S. Ma ◽  
J. Breidung ◽  
W. Thiel
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Xenon Difluoride ◽  
Infrared Studies

High resolution infrared, microwave, and millimeter wave spectra of SeCF2 structure determination assisted by ab initio calculations

1998 ◽  
Vol 102 (6) ◽  
pp. 872-881 ◽  
Author(s):  
H. Bürger ◽  
J. Demaison ◽  
P. Dréan ◽  
W. Jerzembeck ◽  
I. Merke ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Millimeter Wave ◽  
Structure Determination ◽  
Wave Spectra

Millimeter-Wave Spectroscopy, High-Resolution Infrared Spectrum, ab Initio Calculations, and Molecular Geometry of FPS

2001 ◽  
Vol 210 (2) ◽  
pp. 213-223 ◽  
Author(s):  
Helmut Beckers ◽  
Marcel Bogey ◽  
Jürgen Breidung ◽  
Hans Bürger ◽  
Jean Demaison ◽  
...  
Keyword(s):  
High Resolution ◽  
Infrared Spectrum ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Millimeter Wave ◽  
Molecular Geometry ◽  
Millimeter Wave Spectroscopy

High resolution infrared spectroscopy and ab initio calculations of HCN–H2/D2 binary complexes

2001 ◽  
Vol 115 (11) ◽  
pp. 5137-5143 ◽  
Author(s):  
D. T. Moore ◽  
M. Ishiguro ◽  
L. Oudejans ◽  
R. E. Miller
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binary Complexes
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