High-Level ab Initio Calculations on the Gas-Phase Reactions between C+(2P) and Formic Acid

1999 ◽  
Vol 103 (23) ◽  
pp. 4543-4552
Author(s):  
Ana I. González ◽  
Alberto Luna ◽  
Manuel Yáñez
Keyword(s):  
Formic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Reactions ◽  
High Level

Halide–Nitrogen Gas-Phase Clusters: Anion Photoelectron Spectroscopy and High Level ab Initio Calculations

2015 ◽  
Vol 119 (37) ◽  
pp. 9722-9728 ◽  
Author(s):  
Kim M. L. Lapere ◽  
Marcus Kettner ◽  
Peter D. Watson ◽  
Allan J. McKinley ◽  
Duncan A. Wild
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Nitrogen Gas ◽  
Gas Phase Clusters ◽  
Anion Photoelectron Spectroscopy ◽  
High Level

Coupling Across Bonds: Ab Initio Calculations for the Anharmonic Vibrational Resonance Dynamics of the Coupled OH and CH Chromophores in Trans Formic Acid HCOOH

2000 ◽  
Vol 214 (8) ◽  
Author(s):  
D. Luckhaus ◽  
M. Quack ◽  
M. Willeke
Keyword(s):  
Formic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Three Dimensional ◽  
Coordinate Space ◽  
Vibrational Resonance ◽  
Coupled Modes ◽  
Variational Calculations ◽  
Moller Plesset ◽  
High Level

We report high level ab initio calculations (treating correlation by second order Møller-Plesset perturbation theory, MP2) of various two-dimensional (2D), three-dimensional (3D) and four-dimensional (4D) normal coordinate subspaces of the full 12D coordinate space of trans formic acid, HCOOH. With the resulting potential and electric dipole hyper-surfaces accurate vibrational variational calculations are carried out using a discrete variable representation (DVR) for the anharmonically coupled modes. The full absorption spectra are calculated and the overtone spectra of the OH chromophore, which clearly dominates the entire absorption spectrum, are analyzed in detail with respect to their anharmonic resonance dynamics. We have investigated the OH/CH stretching coupling, which is an example for a coupling across bonds, in terms of direct and indirect coupling terms. A close resonance coupling of 5

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

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