A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules

Yu, Hua Gen; Muckerman, James T.

doi:10.1006/jmsp.2002.8569

Cited by 92 publications

(70 citation statements)

References 71 publications

(86 reference statements)

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“…H2O2 has been a benchmark system for developing methods aiming to treat large amplitude motion (Luckhaus 2000;Mladenovic 2002;Yu & Muckerman 2002;Carter et al 2009). Recent calculations on the ro-vibrational states for H2O2 include the ab initio computation using CCSD(T)-F12 electronic structure calculations of band frequencies accurate to about 4.0 cm -1 by Rauhut et al (2009), models of the peroxide stretches by Bacelo & Binning (2005), a discrete variable representation (DVR) calculation for levels up to 6000 cm -1 by Chen et al (2001); Lin & Guo (2003) and finally, a potential energy surface (PES) calculations by Koput et al (1998) and Kuhn et al (1999).…”

Section: Introductionmentioning

confidence: 99%

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

Al-Refaie

Polyansky

Ovsyannikov

et al. 2016

Mon. Not. R. Astron. Soc.

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A computed line list for hydrogen peroxide, H 2 16 O 2 , applicable to temperatures up to T = 1250 K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an ab initio dipole moment surface as input TROVE to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-A coefficients for rotational excitations up to J = 85. The resulting APTY line list is complete for wavenumbers below 6 000 cm −1 (λ < 1.67 µm) and temperatures up to 1250 K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database and literature. Our rms with line positions from the literature is 0.152 cm −1 and our absolute intensities agree better than 10%. The full line list is available from the CDS database as well as at www.exomol.com.

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Section: Introductionmentioning

confidence: 99%

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

Al-Refaie

Polyansky

Ovsyannikov

et al. 2016

Mon. Not. R. Astron. Soc.

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“…Many such calculations have been reported. 11,[32][33][34][35] In Subsections II A-II C, I define special forms, outline eigensolver options, and then explain contraction and pruning. In Sections III and IV, I present established combinations of these ideas.…”

Section: Three Strategies For Reducing the Cost Of Variational Camentioning

confidence: 99%

Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

Carrington

2017

The Journal of Chemical Physics

100

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In this perspective, I review methods for computing (ro-)vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one confronts (1) reducing the size of the basis; (2) computing hundreds of eigenvalues and eigenvectors of a large matrix; (3) calculating matrix elements of the potential, and present ideas that mitigate them. Most modern methods use a combination of these ideas. I divide popular methods into groups based on the strategies used to deal with the three problems. Published by AIP Publishing. [http://dx

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“…Direct product DVR and VBR bases are popular [4,[36][37][38][39][40]. Although direct product bases are huge, they can be used by exploiting the structure of the basis to efficiently evaluate the MVPs required to use iterative methods.…”

Section: Using a Direct Product Basis Set To Solve The Schroedinger Ementioning

confidence: 99%

Iterative Methods for Computing Vibrational Spectra

Carrington

2018

Mathematics

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I review some computational methods for calculating vibrational spectra. They all use iterative eigensolvers to compute eigenvalues of a Hamiltonian matrix by evaluating matrix-vector products (MVPs). A direct-product basis can be used for molecules with five or fewer atoms. This is done by exploiting the structure of the basis and the structure of a direct product quadrature grid. I outline three methods that can be used for molecules with more than five atoms. The first uses contracted basis functions and an intermediate (F) matrix. The second uses Smolyak quadrature and a pruned basis. The third uses a tensor rank reduction scheme.

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A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules

Cited by 92 publications

References 71 publications

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

Iterative Methods for Computing Vibrational Spectra

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