Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

Andrzej L. Sobolewski; Ludwik Adamowicz

doi:10.1063/1.469414

Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

Andrzej L. Sobolewski, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

Abstract

The results of extensive electronic structure calculations performed for a series of molecules: (CC)_nH, H(CC)_nH⁺ for n=2,3,4 and for (CC)₃H^- and H(CC)₃H^- are presented. The theoretical scheme is based on the complete-active-space self-consistent-field (CASSCF) method, with remaining dynamic electron correlation effects added in the subsequent step with the use of the second-order perturbation theory with the CASSCF wave function as the reference state (CASPT2). The results support the hypothesis of Fulara et al [Nature 336, 439 (1993)] that the ²Π→²Π electronic transitions in the series of C_nH radicals might be responsible for some of the "diffuse interstellar bands" observed in the visible and near-infrared spectra of stars located on the far side of diffuse interstellar clouds.

Original language	English (US)
Pages (from-to)	394-399
Number of pages	6
Journal	The Journal of chemical physics
Volume	102
Issue number	1
DOIs	https://doi.org/10.1063/1.469414
State	Published - 1995

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.469414

Cite this

@article{7e46039bf8a74e5e8da5d956dbeda4ee,

title = "Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons",

abstract = "The results of extensive electronic structure calculations performed for a series of molecules: (CC)nH, H(CC)nH+ for n=2,3,4 and for (CC)3H- and H(CC)3H- are presented. The theoretical scheme is based on the complete-active-space self-consistent-field (CASSCF) method, with remaining dynamic electron correlation effects added in the subsequent step with the use of the second-order perturbation theory with the CASSCF wave function as the reference state (CASPT2). The results support the hypothesis of Fulara et al [Nature 336, 439 (1993)] that the 2Π→2Π electronic transitions in the series of CnH radicals might be responsible for some of the {"}diffuse interstellar bands{"} observed in the visible and near-infrared spectra of stars located on the far side of diffuse interstellar clouds.",

author = "Sobolewski, {Andrzej L.} and Ludwik Adamowicz",

year = "1995",

doi = "10.1063/1.469414",

language = "English (US)",

volume = "102",

pages = "394--399",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "1",

}

TY - JOUR

T1 - Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

AU - Sobolewski, Andrzej L.

AU - Adamowicz, Ludwik

PY - 1995

Y1 - 1995

N2 - The results of extensive electronic structure calculations performed for a series of molecules: (CC)nH, H(CC)nH+ for n=2,3,4 and for (CC)3H- and H(CC)3H- are presented. The theoretical scheme is based on the complete-active-space self-consistent-field (CASSCF) method, with remaining dynamic electron correlation effects added in the subsequent step with the use of the second-order perturbation theory with the CASSCF wave function as the reference state (CASPT2). The results support the hypothesis of Fulara et al [Nature 336, 439 (1993)] that the 2Π→2Π electronic transitions in the series of CnH radicals might be responsible for some of the "diffuse interstellar bands" observed in the visible and near-infrared spectra of stars located on the far side of diffuse interstellar clouds.

AB - The results of extensive electronic structure calculations performed for a series of molecules: (CC)nH, H(CC)nH+ for n=2,3,4 and for (CC)3H- and H(CC)3H- are presented. The theoretical scheme is based on the complete-active-space self-consistent-field (CASSCF) method, with remaining dynamic electron correlation effects added in the subsequent step with the use of the second-order perturbation theory with the CASSCF wave function as the reference state (CASPT2). The results support the hypothesis of Fulara et al [Nature 336, 439 (1993)] that the 2Π→2Π electronic transitions in the series of CnH radicals might be responsible for some of the "diffuse interstellar bands" observed in the visible and near-infrared spectra of stars located on the far side of diffuse interstellar clouds.

UR - http://www.scopus.com/inward/record.url?scp=36449005940&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36449005940&partnerID=8YFLogxK

U2 - 10.1063/1.469414

DO - 10.1063/1.469414

M3 - Article

AN - SCOPUS:36449005940

SN - 0021-9606

VL - 102

SP - 394

EP - 399

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 1

ER -

Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this