Ab initio calculations of vibrational spectra of nonrigid molecules

1990 ◽  
Vol 94 (14) ◽  
pp. 5493-5496 ◽  
Author(s):  
Petr. Carsky ◽  
Vladimir. Spirko ◽  
B. Andes. Hess ◽  
Lawrence J. Schaad
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Nonrigid Molecules

Conformational stability, vibrational spectra and ab initio calculations for chloromethyl methyl silane and chloromethyl methyl difluorosilane

1999 ◽  
Vol 480-481 ◽  
pp. 147-151 ◽  
Author(s):  
Gamil A. Guirgis ◽  
Yasser E. Nashed ◽  
James B. Robb II ◽  
Peter Klaeboe ◽  
Pengqian Zhen ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Conformational Stability

Vibrational Spectra and Structure of CH3Cl:H2O, CH3Cl:HDO, and CH3Cl:D2O Complexes. IR Matrix Isolation and ab initio Calculations

2005 ◽  
Vol 109 (45) ◽  
pp. 10273-10279 ◽  
Author(s):  
Nadia Dozova ◽  
Lahouari Krim ◽  
M. Esmaïl Alikhani ◽  
Nelly Lacome
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Matrix Isolation

Vibrational Spectra of Dipyrido[3,2-a:2′,3′-c]phenazine and Its Radical Anion Analyzed by Ab Initio Calculations and Deuteration Studies

2002 ◽  
Vol 75 (5) ◽  
pp. 933-942 ◽  
Author(s):  
Benjamin James Matthewson ◽  
Amar Flood ◽  
Matthew Ian James Polson ◽  
Christopher Armstrong ◽  
David Lee Phillips ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Radical Anion

Infrared, polarized Raman and ab initio calculations of the vibrational spectra of [N(C3H7)4]2Cu2Cl6 crystals

2013 ◽  
Vol 64 ◽  
pp. 10-20 ◽  
Author(s):  
Abderrazek Oueslati ◽  
Alain Bulou ◽  
Florent Calvayrac ◽  
Karim Adil ◽  
Mohamed Gargouri ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Polarized Raman

Vibrational spectra, conformational equilibrium and ab initio calculations of 1,2-diphenylethane

2004 ◽  
Vol 695-696 ◽  
pp. 77-94 ◽  
Author(s):  
Anne Horn ◽  
Peter Klaeboe ◽  
Bojidar Jordanov ◽  
Claus J. Nielsen ◽  
Valdemaras Aleksa
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Conformational Equilibrium
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