scholarly journals MULTIDIMENTIONAL NORMAL MODE CALCULATIONS FOR THE OH VIBRATIONAL SPECTRA OF (H2O)3+, (H2O)3+Ar, H+(H2O)3, AND H+(H2O)3Ar

2014 ◽  
Author(s):  
Jer-Lai Kuo ◽  
Kaito Takahashi ◽  
Jake Tan ◽  
Hsiao-Han Chuang ◽  
Ying-Cheng Li
Keyword(s):  
Normal Mode ◽  
Vibrational Spectra ◽  
Normal Mode Calculations

Vibrational spectra and normal mode calculations of 1,2,5-telluradiazole

1984 ◽  
Vol 40 (9) ◽  
pp. 847-853 ◽  
Author(s):  
M. Muǹiz-Miranda ◽  
G. Sbrana ◽  
V. Bertini ◽  
F. Lucchesini ◽  
E. Benedetti ◽  
...  
Keyword(s):  
Normal Mode ◽  
Vibrational Spectra ◽  
Normal Mode Calculations

scholarly journals VIBRATIONAL MODES IN SMALL Agn, Aun CLUSTERS: A FIRST PRINCIPLE CALCULATION

2009 ◽  
Vol 23 (31) ◽  
pp. 5819-5834 ◽  
Author(s):  
OLCAY ÜZENGI AKTÜRK ◽  
OĞUZ GÜLSEREN ◽  
MEHMET TOMAK
Keyword(s):  
Normal Mode ◽  
Density Functional ◽  
Local Density ◽  
Scanning Tunneling ◽  
Generalized Gradient ◽  
Functional Formalism ◽  
First Principle Calculation ◽  
Pseudopotential Calculations ◽  
Normal Mode Calculations ◽  
Small Clusters

Although the stable structures and other physical properties of small Ag n and Au n, were investigated in the literature, phonon calculations are not done yet. In this work, we present plane-wave pseudopotential calculations based on density-functional formalism. The effect of using the generalized gradient approximation (GGA) and local density approximation (LDA) to determine the geometric and electronic structure and normal mode calculations of Ag n and Au n, is studied up to eight atoms. Pure Au n and Ag n clusters favor planar configurations. We calculated binding energy per atom. We have also calculated the normal mode calculations and also scanning tunneling microscope (STM) images for small clusters for the first time.

Molecular coordinates for instantaneous normal mode calculations. I. Coordinate dependence

1999 ◽  
Vol 110 (21) ◽  
pp. 10410-10422 ◽  
Author(s):  
Robert L. Murry ◽  
John T. Fourkas ◽  
Wu-Xiong Li ◽  
Tom Keyes
Keyword(s):  
Normal Mode ◽  
Coordinate Dependence ◽  
Instantaneous Normal Mode ◽  
Normal Mode Calculations
Sign in / Sign up

Export Citation Format

Share Document