Evidence for Phosphorus Bonding in Phosphorus Trichloride–Methanol Adduct: A Matrix Isolation Infrared and ab Initio Computational Study

2015 ◽  
Vol 119 (14) ◽  
pp. 3440-3451 ◽  
Author(s):  
Prasad Ramesh Joshi ◽  
N. Ramanathan ◽  
K. Sundararajan ◽  
K. Sankaran
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Matrix Isolation ◽  
Phosphorus Trichloride

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study

2017 ◽  
Vol 147 (18) ◽  
pp. 184301 ◽  
Author(s):  
Sergey V. Ryazantsev ◽  
Daniil A. Tyurin ◽  
Vladimir I. Feldman ◽  
Leonid Khriachtchev
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Spectroscopic Characterization ◽  
Ab Initio Study ◽  
Vinyl Radical

Ab Initio Computational Study of the Allenyl Cope Rearrangement ofsyn-7-Allenylnorbornene

1999 ◽  
Vol 121 (51) ◽  
pp. 12029-12034 ◽  
Author(s):  
James A. Duncan ◽  
Joseph K. Azar ◽  
J. Callan Beathe ◽  
Scott R. Kennedy ◽  
Carolyn M. Wulf
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Cope Rearrangement

Structure and selective visible photodissociation of the O3:Br2 and O3:BrCl complexes: An infrared matrix isolation and ab initio study

1997 ◽  
Vol 216 (1-2) ◽  
pp. 105-118 ◽  
Author(s):  
M. Bahou ◽  
L. Schriver-Mazzuoli ◽  
A. Schriver ◽  
P. Chaquin
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study

Combined Matrix-Isolation Infrared and Theoretical DFT and ab Initio Study of the Nonionized Valine Conformers

1999 ◽  
Vol 103 (22) ◽  
pp. 4404-4412 ◽  
Author(s):  
S. G. Stepanian ◽  
I. D. Reva ◽  
E. D. Radchenko ◽  
L. Adamowicz
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study ◽  
Combined Matrix

Vibrational Spectra and Structure of CH3Cl:H2O, CH3Cl:HDO, and CH3Cl:D2O Complexes. IR Matrix Isolation and ab initio Calculations

2005 ◽  
Vol 109 (45) ◽  
pp. 10273-10279 ◽  
Author(s):  
Nadia Dozova ◽  
Lahouari Krim ◽  
M. Esmaïl Alikhani ◽  
Nelly Lacome
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Matrix Isolation
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