Anharmonic force field, structure, and thermochemistry of CF2 and CCl2Electronic supplementary information (ESI) available: Force constants and thermochemical properties of CF2 and CCl2. See http://www.rsc.org/suppdata/cp/b2/b202865d/

2002 ◽  
Vol 4 (14) ◽  
pp. 3282-3288 ◽  
Author(s):  
J. Demaison ◽  
L. Margulès ◽  
J. M. L. Martin ◽  
James E. Boggs
Keyword(s):  
Force Field ◽  
Field Structure ◽  
Force Constants ◽  
Supplementary Information ◽  
Thermochemical Properties ◽  
Anharmonic Force

AB INITIO STUDY OF SPECTROSCOPIC CONSTANTS AND ANHARMONIC FORCE FIELD OF AsH2 RADICAL

2011 ◽  
Vol 10 (06) ◽  
pp. 849-860 ◽  
Author(s):  
YURONG GUO ◽  
MEISHAN WANG ◽  
CHUANLU YANG ◽  
YUTING SUN ◽  
ZILIANG ZHU
Keyword(s):  
Force Field ◽  
Experimental Studies ◽  
Dft Method ◽  
Equilibrium Structure ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Rotational Constants ◽  
Anharmonic Force

The equilibrium structure, spectroscopic constants and anharmonic force field of AsH2 have been investigated at B3LYP, B3PW91 and MP2 methods employing the basis sets of cc-pVNZ and aug-cc-pVNZ (N ∈ { T , Q }), respectively. The computed geometries, rotational constants, part of vibrational frequencies, quartic and sextic centrifugal distortion constants are compared with the available experimental data or theoretical results. The other vibrational frequencies, equilibrium rotational constants, anharmonic constants, vibration–rotation interaction constants, cubic and quartic force constants of AsH2 are also predicted for the first time. Furthermore, the calculated results show that the DFT method is superior to MP2 at the calculations of geometries, spectroscopic constants and force constants. The B3PW91/aug-cc-pVQZ results are more reliable. Our predictions can provide useful data for the experimental studies of the corresponding spectroscopic constants of AsH2 .

Theoretical study of spectroscopic constants and anharmonic force field of formaldehyde

2014 ◽  
Vol 13 (06) ◽  
pp. 1450049 ◽  
Author(s):  
Xuejun Wang ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Jing Li ◽  
Dianmin Tong
Keyword(s):  
Force Field ◽  
Theoretical Data ◽  
Dft Method ◽  
Force Constants ◽  
Coupling Constants ◽  
Basis Set ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Equilibrium Geometries ◽  
Anharmonic Force

The equilibrium geometries of formaldehyde are optimized with B3LYP, B3PW91 and MP2 methods employing three basis sets 6-311++G(2d,2p), aug-cc-pVTZ and cc-pVTZ, respectively, which agree well with the corresponding experimental and previous theoretical data. The best optimized geometries are obtained at the theoretical level B3LYP/6-311++G(2d,2p) basis set. Basing on the calculated equilibrium geometries, the spectroscopic constants and anharmonic force field of H 2 CO are investigated. The results show that DFT method is superior to MP2 method at the calculation of spectroscopic constants and force constants of H 2 CO . The vibration–rotation interaction constants and fundamental vibrational wave numbers of H 2 CO are firstly theoretically calculated. The Coriolis coupling constants, cubic force constants and most of quartic force constants are firstly theoretically predicted.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Schwingungsspektren und Kraftkonstanten der Hexacyano-Komplexe des Mangan(I), Technetium(I) und Rhenium(I) / Vibrational Spectra and Force Constants of the Hexacyano Complexes of Mangan(l), Technicium(I) and Rhenium(l)

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1193-1196 ◽  
Author(s):  
W. Krasser ◽  
K. Schwochau
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Point Group ◽  
Force Constants ◽  
Irreducible Representations ◽  
Infrared And Raman Spectra ◽  
Valence Force ◽  
Valence Force Field ◽  
Complex Salts

The infrared and Raman spectra of the complex salts K5[Mn(CN)6], K5[Tc(CN)6] and K5[Re(CN)s] have been recorded in the range from 4000 to 40 cm-1. All expected fundamental vibrations have been observed and could be assigned to the irreducible representations of the sym­metry point group Oh . The calculation of the force constants is based on the concept of the generalized valence force field. The low CN-valence force constants indicate the relatively strong Π-bonding character of the metal carbon bond, which is especially pronounced for K5[Tc(CN)6).

Empirical anharmonic force field and equilibrium structure of hypochlorous acid, HOCl

1996 ◽  
Vol 259 (5-6) ◽  
pp. 614-618 ◽  
Author(s):  
R.M. Escribano ◽  
G. Di Lonardo ◽  
L. Fusina
Keyword(s):  
Force Field ◽  
Hypochlorous Acid ◽  
Equilibrium Structure ◽  
Anharmonic Force

DFT anharmonic force field, and spectroscopic constants for phosphaethene, CH2PH

2017 ◽  
Vol 16 (3) ◽  
pp. 207-216 ◽  
Author(s):  
Wei-Xiu Pang ◽  
Hong-Ye Wu ◽  
Jian-Jun Zhao ◽  
Yi Lu ◽  
Yun-Bin Sun
Keyword(s):  
Force Field ◽  
Spectroscopic Constants ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document