H2O–CH4and H2S–CH4complexes: a direct comparison through molecular beam experiments and ab initio calculations

2015 ◽  
Vol 17 (45) ◽  
pp. 30613-30623 ◽  
Author(s):  
David Cappelletti ◽  
Alessio Bartocci ◽  
Federica Frati ◽  
Luiz F. Roncaratti ◽  
Leonardo Belpassi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Molecular Beam ◽  
Electron Density Redistribution ◽  
Transfer Effects

Electron density redistribution upon the formation of the water–methane complex arises from polarisation and charge transfer effects.

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

Intermolecular Potential Function Including Anisotropie Terms for Ammonia/Cu2+ Based on ab-initio Calculations

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1303-1308
Author(s):  
R. T. Kroemer ◽  
Y. Michopoulos ◽  
B. M. Rode
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Pair Potential ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Transfer Effects

AbstractAn intermolecular pair potential function for Cu2+-NH3 has been derived based on ab-initio calculations with a ECP-DZV basis set. For copper the original ECP-DZV basis set was modified in order to avoid unwanted charge-transfer effects. The final potential function including anisotropic terms was constructed from a total of 679 configurations.

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

Ultrafast Charge Transfer Studied by Femtosecond IR-Spectroscopy and ab Initio Calculations

2000 ◽  
Vol 47 (4A) ◽  
pp. 721-728 ◽  
Author(s):  
Andreas Kummrow ◽  
Jens Dreyer ◽  
Christian Chudoba ◽  
Jens Stenger ◽  
Erik Theodorus ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ir Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ultrafast Charge Transfer

Experimental electron density study of 1,2,4-triazole at 15 K. A comparison with ab initio-calculations

1997 ◽  
Vol 212 (3) ◽  
Author(s):  
P. Fuhrmann ◽  
T. Koritsánszky ◽  
P. Luger
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Diffraction Data ◽  
Topological Properties ◽  
X Ray Diffraction ◽  
X Ray ◽  
Experimental Electron Density ◽  
Density Study

AbstractTopological properties and the Laplacian function of the electron density of 1,2,4-triazole have been determined from X-ray diffraction data collected at 15 K. 1,2,4-Triazole, C

An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

2016 ◽  
Vol 18 (5) ◽  
pp. 3545-3557 ◽  
Author(s):  
Léo Dontot ◽  
Nicolas Suaud ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Configuration Interaction ◽  
Density Functional ◽  
Tight Binding ◽  
Molecular Clusters ◽  
Molecular Cluster ◽  
Model Studies

We present an extension of the constrained density functional tight binding scheme combined with configuration interaction (DFTB-CI) to efficiently compute excited states of molecular cluster cations.

Ab initio calculations of the electron density in the molecules of substituted 1-(4-fluorophenyl)-3-phenyltriazenes

1998 ◽  
Vol 47 (9) ◽  
pp. 1835-1836
Author(s):  
O. V. Shcherbakova ◽  
D. N. Kravtsov ◽  
A. S. Peregudov ◽  
Yu. A. Borisov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Substituted 1
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