Direct calculation of equilibrium constants for isotopic exchange reactions by ab initio molecular orbital theory

1980 ◽  
Vol 102 (9) ◽  
pp. 3296-3298 ◽  
Author(s):  
Robert F. Hout ◽  
Max Wolfsberg ◽  
Warren J. Hehre
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Isotopic Exchange ◽  
Equilibrium Constants ◽  
Direct Calculation ◽  
Molecular Orbital Theory ◽  
Exchange Reactions ◽  
Orbital Theory

The Heat of Formation of Formaldimine

1992 ◽  
Vol 45 (1) ◽  
pp. 285 ◽  
Author(s):  
BJ Smith ◽  
JA Pople ◽  
LA Curtiss ◽  
L Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Heat Of Formation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Ab initio molecular orbital theory at the G 2 level has been used to predict new values for the heat of formation of formaldimine (CH2=NH): ?Hfº0 = 94 ±10 kJ mol-1 and ?Hfº298 = 86 ±10 kJ mol-1.

Ab initio molecular orbital theory: a tool for THz spectroscopic investigation

2005 ◽  
Author(s):  
Inke Jones ◽  
Tamath J. Rainsford ◽  
Samuel P. Mickan ◽  
Derek Abbott
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Spectroscopic Investigation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

The Role of Ylides in the Chlorination of Unsymmetrical Sulfides: An Ab Initio Molecular Orbital Study

2005 ◽  
Vol 58 (2) ◽  
pp. 143
Author(s):  
Michael Potvin ◽  
Belquis Mothana ◽  
Laura Albrecht ◽  
Katherine Valenta Darvesh ◽  
Richard F. Langler
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Organic Sulfides ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab initio molecular orbital theory has been used to investigate a series of possible chlorosulfonium ylides to assess the potential for ylide intermediacy in the chlorination of organic sulfides. The majority of optimized structures are best viewed as thionium salts. Only ylide structures in which the putative carbanionic centre bears a powerful anion stabilizer (e.g. cyano or carbomethoxy) survive optimization.

An ab initio molecular orbital theory for chemisorption: H on metals

1991 ◽  
Vol 251-252 ◽  
pp. A363
Author(s):  
F.J. García-Vidal ◽  
A. Martín-Rodero ◽  
F. Flores
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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