Ab initio quantum chemical study of the structure and vibrational spectra of the vinylene carbonate molecule

1986 ◽  
Vol 90 (24) ◽  
pp. 6420-6424 ◽  
Author(s):  
G. Banhegyi ◽  
Janos Angyan ◽  
Raymond A. Poirier
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Vinylene Carbonate

Electron capture phosphoranyl radicals in x‐irradiated diphosphine disulfides. A single crystal ESR and ab initio quantum chemical study

1986 ◽  
Vol 84 (7) ◽  
pp. 3694-3708 ◽  
Author(s):  
René A. J. Janssen ◽  
Max H. W. Sonnemans ◽  
Henk M. Buck
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Electron Capture ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Vibrational Spectra of Linear Oligomers of Carbonic Acid: A Quantum Chemical Study

2012 ◽  
Vol 116 (6) ◽  
pp. 1638-1647 ◽  
Author(s):  
Sandeep K. Reddy ◽  
Chidambar H. Kulkarni ◽  
Sundaram Balasubramanian
Keyword(s):  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Carbonic Acid ◽  
Quantum Chemical Study ◽  
Chemical Study

AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)

2009 ◽  
Vol 50 (1) ◽  
pp. 27-33 ◽  
Author(s):  
E. Yu. Larionova ◽  
N. M. Vitkovskaya ◽  
V. B. Kobychev ◽  
N. V. Kaempf ◽  
A. D. Skitnevskaya ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Formation ◽  
Dmso System

Comparison of the electronic and geometric structure of Li and Na clusters. An ab initio quantum chemical study

1988 ◽  
Vol 166 ◽  
pp. 221-228 ◽  
Author(s):  
V. Bonačić-Koutecký ◽  
P. Fantucci ◽  
J. Koutecký
Keyword(s):  
Ab Initio ◽  
Geometric Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Ab initio quantum-chemical study on drug decomposition in solid state preparations

1984 ◽  
Vol 109 (3-4) ◽  
pp. 177-193 ◽  
Author(s):  
P. Ruelle ◽  
Hô Nam-Tran ◽  
M. Buchmann ◽  
U.W. Kesselring
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Acidity and delocalisation of C70-substituted hydrofullerenes: an ab initio quantum-chemical study

1998 ◽  
Vol 289 (5-6) ◽  
pp. 591-601 ◽  
Author(s):  
G. Van Lier ◽  
P. Geerlings
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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