Ab Initio MO Study of the Global Potential Energy Surface of C4H4in Triplet Electronic State and the Reactions of C(3Pj) with C3H4(Allene and Propyne) and C2(A3Πu) with C2H4(X1A1g+)

2000 ◽  
Vol 122 (8) ◽  
pp. 1776-1788 ◽  
Author(s):  
A. M. Mebel ◽  
R. I. Kaiser ◽  
Y. T. Lee
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ab Initio Mo

Ab initio MO studies on the potential energy surface of the methyl chloride radical anion

1992 ◽  
Vol 114 (5) ◽  
pp. 1593-1595 ◽  
Author(s):  
Tsukasa Tada ◽  
Reiko Yoshimura
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Radical Anion ◽  
Energy Surface ◽  
Methyl Chloride ◽  
Ab Initio Mo

Ab initio MO studies of van der Waals molecule (N2)2: Potential energy surface and internal motion

1998 ◽  
Vol 109 (21) ◽  
pp. 9434-9438 ◽  
Author(s):  
Akira Wada ◽  
Hideto Kanamori ◽  
Suehiro Iwata
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Van Der Waals ◽  
Internal Motion ◽  
Ab Initio Mo

A GAUSSIAN-1 Type Ab Initio MO Study of the [CH2NO]+Potential Energy Surface. Theoretical Support for the Existence of Three Experimentally Distinguishable Isomers in the Gas Phase

1993 ◽  
Vol 33 (3) ◽  
pp. 277-286 ◽  
Author(s):  
Jan Hrušák ◽  
Max C. Holthausen ◽  
Norman Goldberg ◽  
Muhammad Iraqi ◽  
Wolfram Koch ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Surface ◽  
Theoretical Support ◽  
Ab Initio Mo ◽  
Type Ab

Ab initio properties and potential energy surface of the ground electronic state of BeHe2+

2006 ◽  
Vol 429 (1-3) ◽  
pp. 335-340 ◽  
Author(s):  
Alister J. Page ◽  
David J.D. Wilson ◽  
Ellak I. von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

ChemInform Abstract: Ab initio MO Study of the CH3N2+ Potential Energy Surface.

ChemInform ◽  
1987 ◽  
Vol 18 (2) ◽  
Author(s):  
W. KOCH ◽  
N. HEINRICH ◽  
H. SCHWARZ
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Mo

scholarly journals POTENTIAL ENERGY SURFACE OF [Cu(H2O)6]2+AND [Zn(H2O)6]2+DERIVED FROM AB INITIO MO CALCULATIONS

1980 ◽  
Vol 9 (12) ◽  
pp. 1495-1496 ◽  
Author(s):  
Mitsuru Sano ◽  
Hideo Yamatera
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2

2009 ◽  
Vol 131 (4) ◽  
pp. 044309 ◽  
Author(s):  
L. A. Poveda ◽  
M. Biczysko ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer

2001 ◽  
Vol 105 (15) ◽  
pp. 3887-3893 ◽  
Author(s):  
Miguel Moreno ◽  
Abderrazzak Douhal ◽  
José M. Lluch ◽  
Obis Castaño ◽  
Luis M. Frutos
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Excited Singlet ◽  
Double Proton Transfer ◽  
The Double Proton Transfer
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