Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

2015 ◽  
Vol 142 (4) ◽  
pp. 044106 ◽  
Author(s):  
Hua-Gen Yu
Keyword(s):  
Polyatomic Molecules ◽  
Dipole Transition ◽  
Lanczos Iteration ◽  
Vibrational Energies

scholarly journals Vibrational calculations in formaldehyde: the CH stretch system

2011 ◽  
Vol 9 (4) ◽  
pp. 549-556 ◽  
Author(s):  
Svetoslav Rashev ◽  
David Moule
Keyword(s):  
Large Scale ◽  
Energy Surface ◽  
Selection Procedure ◽  
Energy Operator ◽  
Basis Set ◽  
Kinetic Energy Operator ◽  
Vibrational Levels ◽  
Lanczos Iteration ◽  
Vibrational Energies ◽  
Vibrational Kinetic

AbstractAn alternative procedure for the calculation of highly excited vibrational levels in S0 formaldehyde was developed to apply to larger molecules. It is based on a new set of symmetrized vibrational valence coordinates. The fully symmetrized vibrational kinetic energy operator is derived in these coordinates using the Handy expression [Molec. Phys. 61, 207 (1987)]. The potential energy surface is expressed as a fully symmetrized quartic expansion in the coordinates. We have performed ab initio electronic computations using GAMESS to obtain all force constants of the S0 formaldehyde quartic force field. Our large scale vibrational calculations are based on a fully symmetrized vibrational basis set, in product form. The vibrational levels are calculated one by one using an artificial intelligence search/selection procedure and subsequent Lanczos iteration, providing access to extremely high vibrational energies. In this work special attention has been given to the CH stretch system by calculating the energies up to the fifth CH stretch overtone at ∼16000 cm−1, but the method has also been tested on two highly excited combination levels including other lower frequency modes.

Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE

2009 ◽  
Vol 131 (22) ◽  
pp. 224106 ◽  
Author(s):  
Stuart Carter ◽  
Amit R. Sharma ◽  
Joel M. Bowman ◽  
Pavel Rosmus ◽  
Riccardo Tarroni
Keyword(s):  
Polyatomic Molecules ◽  
Dipole Transition ◽  
Rovibrational Energies

scholarly journals Variational quantum approaches for computing vibrational energies of polyatomic molecules

2008 ◽  
Vol 106 (16-18) ◽  
pp. 2145-2182 ◽  
Author(s):  
Joel M Bowman ◽  
Tucker Carrington ◽  
Hans-Dieter Meyer
Keyword(s):  
Polyatomic Molecules ◽  
Vibrational Energies

Collective hyperspherical coordinates for polyatomic molecules and clusters

2000 ◽  
Vol 98 (21) ◽  
pp. 1763-1770 ◽  
Author(s):  
Vincenzo Aquilanti, Andrea Beddoni, Simonett
Keyword(s):  
Polyatomic Molecules ◽  
Hyperspherical Coordinates

Polyatomic molecules in a strong infrared field

1981 ◽  
Vol 134 (5) ◽  
pp. 45 ◽  
Author(s):  
V.S. Letokhov ◽  
A.A. Makarov
Keyword(s):  
Polyatomic Molecules

Geometrically isomeric [Ir(iqbt)(ppy)(hpa)] complexes with differential molecule orientations for efficient near-infrared (NIR) polymer light-emitting diodes (PLEDs)

2021 ◽  
Vol 9 (36) ◽  
pp. 12068-12072
Author(s):  
Wentao Li ◽  
Jiaxiang Liu ◽  
Baowen Wang ◽  
Siyu Hou ◽  
Xingqiang Lü ◽  
...  
Keyword(s):  
Near Infrared ◽  
Light Emitting Diodes ◽  
Dipole Transition ◽  
Transition Dipole ◽  
Light Emitting ◽  
Horizontal Orientation ◽  
Polymer Light Emitting Diodes

Based on geometrical isomerisation of [Ir(C^N1)(C^N2)((N^O))]-tris-heteroleptic Ir(iii)-complexes, the augmented transition dipole transition (TMD) with a preferential horizontal orientation, which is beneficial for their NIR-phosphorescence, is reported.

scholarly journals Complexes with Atomic Gold Ions: Efficient Bis-Ligand Formation

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3484
Author(s):  
Felix Duensing ◽  
Elisabeth Gruber ◽  
Paul Martini ◽  
Marcelo Goulart ◽  
Michael Gatchell ◽  
...  
Keyword(s):  
Polyatomic Molecules ◽  
Rare Gas ◽  
Abundance Distribution ◽  
Degree Of Ionization ◽  
Covalent Bonds ◽  
Helium Nanodroplets ◽  
Order Of Magnitude ◽  
High Resolution Mass Spectrometer ◽  
Dumbbell Structure ◽  
Resolution Mass

Complexes of atomic gold with a variety of ligands have been formed by passing helium nanodroplets (HNDs) through two pickup cells containing gold vapor and the vapor of another dopant, namely a rare gas, a diatomic molecule (H2, N2, O2, I2, P2), or various polyatomic molecules (H2O, CO2, SF6, C6H6, adamantane, imidazole, dicyclopentadiene, and fullerene). The doped HNDs were irradiated by electrons; ensuing cations were identified in a high-resolution mass spectrometer. Anions were detected for benzene, dicyclopentadiene, and fullerene. For most ligands L, the abundance distribution of AuLn+ versus size n displays a remarkable enhancement at n = 2. The propensity towards bis-ligand formation is attributed to the formation of covalent bonds in Au+L2 which adopt a dumbbell structure, L-Au+-L, as previously found for L = Xe and C60. Another interesting observation is the effect of gold on the degree of ionization-induced intramolecular fragmentation. For most systems gold enhances the fragmentation, i.e., intramolecular fragmentation in AuLn+ is larger than in pure Ln+. Hydrogen, on the other hand, behaves differently, as intramolecular fragmentation in Au(H2)n+ is weaker than in pure (H2)n+ by an order of magnitude.

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