Secular polynomials for chemical graphs of alkanes in terms of atoms and bonds and their spectral properties

Gineitytė, V.

doi:10.1002/(sici)1097-461x(1996)60:3<743::aid-qua3>3.0.co;2-x

Cited by 1 publication

(2 citation statements)

References 8 publications

(6 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus, stabilization of the system versus the set of isolated BOs was confirmed for negativedefinite matrices E (+) and E (−) [28,84]. Negative signs of eigenvalues of matrices E (+) , in turn, have been concluded on the basis of studies of their spectra [37,38,40]. Hence, the stabilizing effect of the interbond interaction in alkanes was additionally supported.…”

Section: Interbond Interaction In Alkanes and Their Derivativesmentioning

confidence: 92%

“…The principal difference of our procedure from that of [33][34][35][36] consists in the eigenvalue-independent nature of the effective Hamiltonian matrix and thereby in the non-iterative character of the respective secular problem. The same refers also to comparison of the present approach to the reduction procedures for Hamiltonian matrices suggested in [30,[37][38][39][40].…”

Section: Applications Of Ncrspt To Derive Effective Hamiltonian Matrimentioning

confidence: 99%

See 1 more Smart Citation

Non-commutative Rayleigh-Schrödinger perturbation theory and its applications in quantum chemistry

Gineitytė¹

2004

Lith. J. Phys.

View full text Add to dashboard Cite

The review is devoted to developement and applications of the so-called non-commutative Rayleigh-Schrödinger perturbation theory (NCRSPT). As opposed to the standard RSPT used for taking into account weak interorbital interactions, the NCRSPT is aimed to account for weak interactions inside and between entire subsets of basis functions of arbitrary dimensions separated by substantial energy gaps. Accordingly, this new PT is formulated in terms of multidimensional (non-commutative) quantities, including row-matrices of basis functions corresponding to individual subsets and the so-called eigenblocks playing the role of eigenvalues. When discussing applications, the principal attention is paid to the perturbative version of the non-canonical theory of molecular orbitals based on the Brillouin theorem.

show abstract

Section: Interbond Interaction In Alkanes and Their Derivativesmentioning

confidence: 92%

Section: Applications Of Ncrspt To Derive Effective Hamiltonian Matrimentioning

confidence: 99%

Non-commutative Rayleigh-Schrödinger perturbation theory and its applications in quantum chemistry

Gineitytė¹

2004

Lith. J. Phys.

View full text Add to dashboard Cite

show abstract

Secular polynomials for chemical graphs of alkanes in terms of atoms and bonds and their spectral properties

Cited by 1 publication

References 8 publications

Non-commutative Rayleigh-Schrödinger perturbation theory and its applications in quantum chemistry

Non-commutative Rayleigh-Schrödinger perturbation theory and its applications in quantum chemistry

Contact Info

Product

Resources

About