Quantum mechanical study of the CH(v=2) overtone in 30-mode benzene

Wyatt, Róbert E.

doi:10.1063/1.477772

Cited by 23 publications

(17 citation statements)

References 56 publications

(60 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…it on some power expansion of the adiabatic potential energy surface (PES) at its minimum [1][2][3][4]. Accurate treatment of the kinetic and second-order potential term provides the harmonic normal coordinates and frequencies.…”

Section: Introduction Ementioning

confidence: 99%

See 1 more Smart Citation

Systematic calculation of molecular vibrational spectra through a complete Morse expansion

Bordoni

Manini

2006

Int J of Quantum Chemistry

View full text Add to dashboard Cite

ABSTRACT:We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential of diatomic molecules: as typical examples, we apply this method to the standard Lennard-Jones oscillator, and to the ab initio potential of the H 2 molecule. Global cm −1 accuracy is exhibited through the H 2 spectrum, obtained through the diagonalization of a 30 × 30 matrix. This theory is at the root of a new method to obtain globally accurate vibrational spectral data in the context of the multi-dimensional potential of polyatomic molecules, at an affordable computational cost.

show abstract

Section: Introduction Ementioning

confidence: 99%

“…In particular it lends itself naturally to both diagonalization (Lanczos/Davidson) [2,3,9,43] and Green-function-based [4,5] iterative methods of solution. Special care must be taken in making sure that the total polyatomic adiabatic potential surface (e.g., fitted on ab initio data) has a single absolute minimum.…”

mentioning

confidence: 98%

Systematic calculation of molecular vibrational spectra through a complete Morse expansion

Bordoni

Manini

2006

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Initial IVR decays and ~I V R are now accessible to high-level PES/quantum dynamics calculations with good accuracy [41,45,47,137,166]. The results obtained from scaling models are also encouraging: lifetimes can be computed within a factor of 2-3 of experimental values [17,50].…”

Section: B Initial Decaymentioning

confidence: 72%

“…They range from HLRMs including the most basic correlations [122], to semiquantitative scaling models [18,64,121], and finally to full ab initio [18,41, or experimentally adjusted ab initio models [37,132]. Techniques for calculating energy levels and states have also been highly developed.…”

Section: F Examples and Summarymentioning

confidence: 99%

“…Techniques for calculating energy levels and states have also been highly developed. A few of the many available examples include benzene [41,136], SCC12 [37], HFCO [ 1371, and fluorene [50] In summary, the vibrational Hamiltonian has the structure of a sparse matrix with correlated magnitudes of the matrix elements (HLRM). This structure leads to the correlation among the eigenstates described in the introduction.…”

Section: F Examples and Summarymentioning

confidence: 99%

See 1 more Smart Citation