Inversion, internal rotation, and nitrogen nuclear quadrupole coupling of p-toluidine as obtained from microwave spectroscopy and ab initio calculations

Chemical Physics ◽

10.1016/j.chemphys.2008.01.019 ◽

2008 ◽

Vol 344 (3) ◽

pp. 281-290 ◽

Author(s):

Arnim Hellweg

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Microwave Spectroscopy ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Internal rotation and chlorine nuclear quadrupole coupling of o-chlorotoluene studied by microwave spectroscopy and ab initio calculations

Journal of Molecular Spectroscopy ◽

10.1016/s0022-2852(03)00125-5 ◽

2003 ◽

Vol 220 (2) ◽

pp. 234-241 ◽

Author(s):

D. Gerhard ◽

A. Hellweg ◽

I. Merke ◽

W. Stahl ◽

M. Baudelet ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Microwave Spectroscopy ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Internal rotation, quadrupole coupling and structure of (CH3)3SiI studied by microwave spectroscopy and ab-initio calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2005.07.011 ◽

2006 ◽

Vol 780-781 ◽

pp. 295-299 ◽

Author(s):

Ilona Merke ◽

Arne Lüchow ◽

Wolfgang Stahl

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Microwave Spectroscopy ◽

Quadrupole Coupling

Download Full-text

Rotational spectrum of five isotopologues of cyclopropylmethylgermane: Ab initio calculations, barrier to internal rotation and nuclear quadrupole coupling constants for the 73Ge nucleus

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.024 ◽

2010 ◽

Vol 981 (1-3) ◽

pp. 54-58 ◽

Author(s):

Jonathan M. Murray ◽

Michal M. Serafin ◽

Amanda L. Steber ◽

Sean A. Peebles ◽

Rebecca A. Peebles ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Coupling Constants ◽

Rotational Spectrum ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Ab initio calculations of nuclear quadrupole coupling constants of low-lying rovibrational levels in theX1Σ+anda1Σ+states of all isotopic species of LiH

International Journal of Quantum Chemistry ◽

10.1002/qua.560380224 ◽

1990 ◽

Vol 38 (2) ◽

pp. 283-295 ◽

Author(s):

I. Paidarová ◽

J. Vojtík ◽

L. Češpiva ◽

J. Švrda ◽

V. Špirko

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Coupling Constants ◽

Isotopic Species ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Internal rotation and chlorine nuclear quadrupole coupling in 2-chloro-4-fluorotoluene explored by microwave spectroscopy and quantum chemistry

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.119120 ◽

2021 ◽

Vol 247 ◽

pp. 119120

Author(s):

K.P. Rajappan Nair ◽

Sven Herbers ◽

William C. Bailey ◽

Daniel A. Obenchain ◽

Alberto Lesarri ◽

...

Keyword(s):

Quantum Chemistry ◽

Internal Rotation ◽

Microwave Spectroscopy ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Determination of nuclear quadrupole moments – An example of the synergy of ab initio calculations and microwave spectroscopy

10.1063/1.4906652 ◽

2015 ◽

Author(s):

Vladimir Kellö

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Microwave Spectroscopy ◽

Quadrupole Moments ◽

Nuclear Quadrupole ◽

Nuclear Quadrupole Moments

Download Full-text

The Cl-nuclear quadrupole coupling tensors and the internal rotation barrier of 1,1-dichloroethane by Fourier transform microwave spectroscopy

Chemical Physics ◽

10.1016/s0301-0104(99)00242-6 ◽

1999 ◽

Vol 248 (2-3) ◽

pp. 247-261 ◽

Author(s):

Ana de Luis ◽

Juan Carlos López ◽

José Luis Alonso

Keyword(s):

Fourier Transform ◽

Internal Rotation ◽

Microwave Spectroscopy ◽

Rotation Barrier ◽

Quadrupole Coupling ◽

Internal Rotation Barrier ◽

Nuclear Quadrupole ◽

Fourier Transform Microwave Spectroscopy

Download Full-text

14N Nuclear Quadrupole Coupling and Methyl Internal Rotation in N-tert-Butylacetamide As Observed by Microwave Spectroscopy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b02111 ◽

2016 ◽

Vol 120 (23) ◽

pp. 3992-3997 ◽

Author(s):

Raphaela Kannengießer ◽

Wolfgang Stahl ◽

Ha Vinh Lam Nguyen ◽

Isabelle Kleiner

Keyword(s):

Internal Rotation ◽

Microwave Spectroscopy ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Electric field gradients and Sternheimer-type properties of the BrCl molecule: correlated, relativistic, ab initio calculations and modelling of nuclear quadrupole coupling constants in complexes B ⋯ BrCl

Chemical Physics Letters ◽

10.1016/0009-2614(96)00556-8 ◽

1996 ◽

Vol 257 (3-4) ◽

pp. 249-256 ◽

Author(s):

P.W. Fowler ◽

S.A. Peebles ◽

A.C. Legon ◽

A.J. Sadlej

Keyword(s):

Electric Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Coupling Constants ◽

Electric Field Gradients ◽

Field Gradients ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

Accurate Determination of Nuclear Quadrupole Coupling Constants and Other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations

10.1002/chin.200332289 ◽

2003 ◽

Vol 34 (32) ◽

Author(s):

Debra J. Searles ◽

Hanspeter Huber

Keyword(s):

Molecular Dynamics ◽

Ab Initio Calculations ◽

Ab Initio ◽

Accurate Determination ◽

Coupling Constants ◽

Nmr Parameters ◽

Quadrupole Coupling ◽

Nuclear Quadrupole ◽

Dynamics Simulations

Download Full-text