Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt) Complexes

2002 ◽  
Vol 106 (39) ◽  
pp. 9042-9052 ◽  
Author(s):  
De-Yin Wu ◽  
Bin Ren ◽  
Yu-Xiong Jiang ◽  
Xin Xu ◽  
Zhong-Qun Tian
Keyword(s):  
Normal Mode ◽  
Vibrational Frequency ◽  
Density Functional ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Functional Study ◽  
Frequency Shifts ◽  
Density Functional Study ◽  
Vibrational Frequency Shifts

Hybrid density-functional study of the vibrational frequency of aH2molecule at the tetrahedral site of silicon

1998 ◽  
Vol 58 (12) ◽  
pp. 7701-7706 ◽  
Author(s):  
Yasuharu Okamoto ◽  
Mineo Saito ◽  
Atsushi Oshiyama
Keyword(s):  
Vibrational Frequency ◽  
Density Functional ◽  
Tetrahedral Site ◽  
Functional Study ◽  
Density Functional Study ◽  
Hybrid Density Functional

IR spectrum and normal mode analysis of the antiAlzheimer’s disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation

1998 ◽  
Vol 41 (6) ◽  
pp. 616-622 ◽  
Author(s):  
Weiliang Zhu ◽  
Jiande Gu ◽  
Hualiang Jiang ◽  
Jianzhong Chen ◽  
Dongxiang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Natural Product ◽  
Normal Mode ◽  
Ir Spectrum ◽  
Density Functional ◽  
Normal Mode Analysis ◽  
Huperzine A ◽  
Mode Analysis ◽  
Functional Theory

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

10.1002/jcc.5 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1848-1856 ◽  
Author(s):  
Guntram Rauhut
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Density Functional Study of the First-Row Transition-Metal Monoxides*

1996 ◽  
Vol 1 (1) ◽  
pp. 39-49
Author(s):  
J. Piechota ◽  
M. Suffczyński
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

2008 ◽  
Vol 128 (9) ◽  
pp. 094307 ◽  
Author(s):  
Ellie L. Uzunova ◽  
Hans Mikosch ◽  
Georgi St. Nikolov
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
3D Elements

RAMAN SPECTRA OF TITANIUM DI-, TRI-, AND TETRA-CHLORIDES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3865-3868 ◽  
Author(s):  
H. MIYAOKA ◽  
T. KUZE ◽  
H. SANO ◽  
H. MORI ◽  
G. MIZUTANI ◽  
...  
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Normal Mode ◽  
Raman Band ◽  
Normal Mode Analysis ◽  
Force Constants ◽  
Mode Analysis ◽  
Oxidation Number

We have obtained the Raman spectra of TiCl n (n= 2, 3, and 4). Assignments of the observed Raman bands were made by a normal mode analysis. The force constants were determined from the observed Raman band frequencies. We have found that the Ti-Cl stretching force constant increases as the oxidation number of the Ti species increases.

Sign in / Sign up

Export Citation Format

Share Document