ChemInform Abstract: Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

ChemInform ◽  
2008 ◽  
Vol 39 (36) ◽  
Author(s):  
Vincenzo Barone ◽  
Roberto Improta ◽  
Nadia Rega
Keyword(s):  
Gas Phase ◽  
Quantum Mechanical ◽  
Flexible Molecules ◽  
Quantum Mechanical Computations

scholarly journals Quantum-mechanical Rotational and Vibrational Signatures of Astrophyscially relevant Gas-Phase Stereo-isomeric Species of Leucine

2020 ◽  
Author(s):  
Namrata Rani ◽  
. Vikas
Keyword(s):  
Perturbation Theory ◽  
Amino Acid ◽  
Interstellar Medium ◽  
Gas Phase ◽  
Spectroscopic Data ◽  
Outer Space ◽  
Quantum Mechanical ◽  
Complex Chemical ◽  
Quantum Mechanical Computations ◽  
Second Order Perturbation Theory

The search for life-supporting molecules in outer space is an ever growing endeavour. Towards this, the quantum-mechanical computations supporting the astronomical spectroscopic observations are becoming valuable tools to unravel the complex chemical network in the interstellar medium (ISM). In the present work, quantum-mechanical computations are performed to obtain the rotational and vibrational line-data of gas-phase conformers of amino acid Leucine and its isomeric species predicted to be involved in its stereoinversion under the conditions of ISM. These species exhibit diverse chemistry including branched skeleton and zwitterionic ammonium ylides. Notably, the present work employs vibrational second order perturbation theory to account for anharmonic effects in rotational and vibrational transitions. The spectroscopic data computed in this work can assist in the detection of Leucine and its isomeric species in different regions of ISM.

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations

Workshop on „the Applications of Quantum Mechanical Methods in Gas Phase Ion Chemistry“

1999 ◽  
pp. 431-444
Author(s):  
J. HruŠák ◽  
J. F. Liebman ◽  
P. P. Gaspar ◽  
D. J. Berger ◽  
E. Leere Oiestad ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Mechanical ◽  
Ion Chemistry ◽  
Gas Phase Ion Chemistry ◽  
Mechanical Methods ◽  
Gas Phase Ion

Quantum mechanical approach to isoleucine+OH gas phase reaction. Mechanism and kinetics

2004 ◽  
Vol 676 (1-3) ◽  
pp. 97-103 ◽  
Author(s):  
Annia Galano ◽  
J.Raúl Alvarez-Idaboy ◽  
Esther Agacino-Valdés ◽  
Ma.Esther Ruiz-Santoyo
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Quantum Mechanical ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Mechanical Approach ◽  
Mechanism And Kinetics ◽  
Quantum Mechanical Approach
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