A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation

Literature Information

Publication Date 2013-04-02
DOI 10.1039/C3CP50283J
Impact Factor 3.676
Authors

Ian H. Godtliebsen, Ove Christiansen


View Original

Abstract

We describe new methods for the calculation of IR and Raman spectra using vibrational response theory. Using damped linear response functions that incorporate a Lorentzian line-shape function from the outset, it is shown how the calculation of Raman spectra can be carried out through the calculation of a set of vibrational response functions in the same manner as described previously for IR spectra. The necessary set of response functions can be calculated for both vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) anharmonic vibrational wave-functions. For the efficient and simultaneous calculation of the full set of necessary response functions, a non-hermitian band Lanczos algorithm is implemented for VCC, and a hermitian band Lanczos algorithm is implemented for VCI. It is shown that the simultaneous calculation of several response functions is often advantageous. Sample calculations are presented for pyridine and the complex between pyridine and the silver cation.

Related Literature

Front cover

Cover

DOI: 10.1039/C1GC90001C

Correction: Large-scale electricity storage utilizing reversible solid oxide cells combined with underground storage of CO2 and CH4

S. H. Jensen, C. Graves, M. Mogensen, C. Wendel, R. Braun, G. Hughes, Z. Gao, S. A. Barnett

2016-11-25 Correction

DOI: 10.1039/C6EE90064J

Selective gelation of N-(4-pyridyl)nicotinamide by copper(ii) salts

Dipankar Ghosh, Ieva Lebedytė, Dmitry S. Yufit, Krishna K. Damodaran, Jonathan W. Steed

2015-08-18 Paper

DOI: 10.1039/C5CE00901D

Water-induced room-temperature transformation of straight Ge/Si core/shell nanowires into circular silica nanotubes

Byeong Geun Kim, Byung-Sung Kim, Dongmok Whang, Heon-Jin Choi, Soon-Mok Choi, Won-Seon Seo, Seong-Min Jeong

2015-07-07 Paper

DOI: 10.1039/C5CE00974J

Contents list

Front/Back Matter

DOI: 10.1039/C4CS90068E

Carrier-free nano-integrated strategy for synergetic cancer anti-angiogenic therapy and phototherapy

Pingping Liang, Xiaochen Dong

2019-01-09 Edge Article

DOI: 10.1039/C8SC04123G

Potential and limitations of CsBi3I10 as a photovoltaic material

Paz Sebastia-Luna, María C. Gélvez-Rueda, Chris Dreessen, Michele Sessolo, Ferdinand C. Grozema, Francisco Palazon, Henk J. Bolink

2020-05-12 Communication

DOI: 10.1039/D0TA02237C

Nanoparticle counting: towards accurate determination of the molar concentration

Jing Shang, Xiaohu Gao

2014-08-07 Tutorial Review

DOI: 10.1039/C4CS00128A

Pushing the limits of concertedness. A waltz of wandering carbocations

Marta Castiñeira Reis, Carlos Silva López, Olalla Nieto Faza, Dean J. Tantillo

2018-12-11 Edge Article

DOI: 10.1039/C8SC03567A

Metal–Organic Frameworks (MOFs)

Susumu Kitagawa

2014-07-10 Editorial

DOI: 10.1039/C4CS90059F

You might also like

Compound Q&A

What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?

(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...

951233-61-7(5-Sulfamoyl-3-pyrid...
Compound Q&A

How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?

Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...

1942858-50-5Benzyl 2-methyl-2-(m...
Compound Q&A

What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?

When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...

209353-22-08-Fluoroquinolin-6-o...
Compound Q&A

What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?

1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...

129316-09-21,3-Dibromo-5-(2-met...
Compound Q&A

What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?

Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...

174726-87-5Ethyl 7-chloro-4-oxo...
Compound Q&A

What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?

When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...

23290-26-8Delta-7-Avenasterol
872992-20-6N-({(5R)-3-[3-Fluoro...
Compound Q&A

What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?

When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...

79099-00-62-Methyl-2-propanyl ...
Compound Q&A

What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?

N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...

65542-24-7N-Methyl-4-chloroben...
Compound Q&A

Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?

[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...

27306-90-7[2-(Dodecyloxy)ethox...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.