Glyoxal studied with ‘Multimode ’, explicit large amplitude motion and anharmonicity
Literature Information
David P. Tew, Nicholas C. Handy, Stuart Carter
We are studying the vibrations of polyatomic molecules using normal coordinates with our code ‘Multimode ’. Recently we extended ‘Multimode ’ to include one large amplitude coordinate, using the theory of the reaction path hamiltonian together with ab initio calculations to obtain the potential energy surface (and its first and second derivatives). Motion perpendicular to the large amplitude motion was therefore assumed to be harmonic. Now we introduce a quartic forcefield. We treat the effects of this anharmonicity in two ways: (i) by the variational method within ‘Multimode’, and (ii) by perturbation theory. This latter approach, which may be called ‘the vibrational adiabatic approximation ’, is particularly attractive because of its simplicity. It opens the way for the study of such vibrations using a combination of large amplitude motion theory, variational theory and perturbation theory. We demonstrate the new approach for glyoxal.
Related Literature
Notable effect of water on excess electron attachment to aqueous DNA deoxyribonucleosides
Yan Zhang, Jiayue Wang, Songqiu Yang
DOI: 10.1039/C9CP00536F
Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method
Hongbo Ning, Xuefei Xu
DOI: 10.1039/C9CP00191C
Manipulation of a ring-shaped beam via spatial self- and cross-phase modulation at lower intensity
DOI: 10.1039/C8CP06799F
Calculations of NO reduction with CO over a Cu1/PMA single-atom catalyst: a study of surface oxygen species, active sites, and the reaction mechanism
Cong Sun, Meng-Xu Jiang, Li-Long Zhang, Mo-Jie Sun
DOI: 10.1039/C9CP01092K
The mechanism and rate constants for oxidation of indenyl radical C9H7 with molecular oxygen O2: a theoretical study
DOI: 10.1039/C9CP01122F
A generalized van der Waals model for light gas adsorption prediction in IRMOFs
Lingli Kong, Hertanto Adidharma
DOI: 10.1039/C9CP00285E
Using van der Waals heterostructures based on two-dimensional blue phosphorus and XC (X = Ge, Si) for water-splitting photocatalysis: a first-principles study
Kai Ren, Chongdan Ren, Yi Luo, Yujing Xu, Jin Yu, Wencheng Tang, Minglei Sun
DOI: 10.1039/C8CP07680D
Hetero-association models of non-covalent molecular complexation
Anatoly S. Buchelnikov, Vladislav P. Evstigneev, Maxim P. Evstigneev
DOI: 10.1039/C8CP03183E
Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N′-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction
Susumu Yanagisawa, Kouji Inagaki, Yoshitada Morikawa
DOI: 10.1039/C8CP05016C
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure 4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure](https://static.chemtradehub.com/structs/101/101903-30-4-ac34.webp)