Glycine in an Electronically Excited State:  Ab Initio Electronic Structure and Dynamical Calculations

2007 ◽  
Vol 111 (24) ◽  
pp. 5259-5269 ◽  
Author(s):  
Eva Muchová ◽  
Petr Slavíček ◽  
Andrzej L. Sobolewski ◽  
Pavel Hobza
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Ab Initio ◽  
Electronically Excited State ◽  
Electronically Excited ◽  
Ab Initio Electronic Structure

Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid:  an Ab Initio Electronic Structure Investigation

1999 ◽  
Vol 103 (31) ◽  
pp. 6257-6262 ◽  
Author(s):  
Shruti Maheshwari ◽  
Arindam Chowdhury ◽  
Narayanasami Sathyamurthy ◽  
Hirdyesh Mishra ◽  
H. B. Tripathi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Salicylic Acid ◽  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Structure Investigation ◽  
Ab Initio Electronic Structure

Ab initio electronic structure and direct dynamics simulations of CH3OCl

2009 ◽  
Vol 87 (7) ◽  
pp. 1022-1029
Author(s):  
Stephanie Y. Y. Wong ◽  
Pierre-Nicholas Roy ◽  
Alex Brown
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Ab Initio ◽  
Ground State ◽  
Basis Set ◽  
Ab Initio Molecular Dynamics ◽  
Basis Sets ◽  
Excitation Energies ◽  
Direct Dynamics ◽  
Ab Initio Electronic Structure

The ground (X1A′) and two lowest lying excited singlet states (11A″ and 21A′) of methyl hypochlorite have been examined using ab initio electronic structure techniques to validate computationally efficient methods, upon which direct dynamics can be based, versus high-level ones, for which direct dynamics would be intractable. Ground-state equilibrium geometries and vibrational frequencies determined using density functional theory (DFT) with the 6-31G(d) basis set are tested against coupled-cluster theory (CCSD(T)) results from the literature. Vertical excitation energies and transition dipole moments calculated at the complete active space self-consistent field CASSCF/6-31+G(d) level of theory are benchmarked against multireference configuration interaction (MRCI) results with the aug-cc-pVXZ (X = D, T, Q) family of basis sets. The excited-state gradients that will govern the classical dynamics are compared for CASSCF/6-31+G(d) versus MRCI/aug-cc-pVXZ (X = D, T). To carry out the ab initio molecular dynamics (AIMD), existing electronic structure codes have been interfaced with the molecular modelling toolkit (MMTK), an open-source program library for molecular simulation applications. We use two examples to demonstrate the use of direct dynamics in MMTK: a canonical ground-state trajectory to sample positions and momenta, and an excited-state microcanonical trajectory based on CASSCF. The work presented here forms the basis for future study of the photodissociation of CH3OCl. As well, the implementation of AIMD within MMTK provides a useful tool for examining a variety of other research problems.

Ab initio electronic structure of the progestogen norethisterone and its 5α-derivatives

2002 ◽  
Vol 82 (4-5) ◽  
pp. 385-391 ◽  
Author(s):  
Carlos Kubli-Garfias ◽  
Ricardo Vázquez ◽  
Austin J Cooney ◽  
Fernando Larrea
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Electronic Structure

Time-Resolved X-ray Scattering of an Electronically Excited State in Solution. Structure of the3A2uState of Tetrakis-μ-pyrophosphitodiplatinate(II)

2009 ◽  
Vol 131 (2) ◽  
pp. 502-508 ◽  
Author(s):  
Morten Christensen ◽  
Kristoffer Haldrup ◽  
Klaus Bechgaard ◽  
Robert Feidenhans’l ◽  
Qingyu Kong ◽  
...  
Keyword(s):  
Excited State ◽  
Solution Structure ◽  
Time Resolved ◽  
X Ray ◽  
Electronically Excited State ◽  
X Ray Scattering ◽  
Electronically Excited ◽  
Ray Scattering

scholarly journals Спектрально-люминесцентные свойства циклометаллированных комплексов Pd(II) на основе метилового эфира цинхофена

2021 ◽  
Vol 129 (11) ◽  
pp. 1387
Author(s):  
Р.И. Байчурин ◽  
И.Т. Дуланова ◽  
Ал.М. Пузык ◽  
М.В. Пузык
Keyword(s):  
Excited State ◽  
Methyl Ester ◽  
Visible Region ◽  
Acid Methyl Ester ◽  
Radiative Transition ◽  
Spectroscopy Data ◽  
Electronically Excited State ◽  
Acid Methyl ◽  
Composition And Structure ◽  
Electronically Excited

A procedure of synthesis of Pd (II) complexes with 2-phenylquinoline-4-carboxylic acid methyl ester: [PdMpqc(μ-Аc)]2 and [PdEnMpqc] BF4, where Mpqc is methyl 2-phenyl-4-quinolinecarboxylate ion, Ac - acetate ion, En - ethylenediamine, was developed. The composition and structure of the complexes obtained were established on the basis of IR and polynuclear NMR spectroscopy data, optical and physical properties were described on the basis of UV and fluorescence spectroscopy. The phosphorescence of Pd (II) complexes in the visible region was assigned to the radiative transition from the spin-forbidden intraligand electronically excited state 3(π-π) that is localized on the aromatic Mpqc system.

Sign in / Sign up

Export Citation Format

Share Document