Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations

Jong Myung Lee; Ludwik Adamowicz

doi:10.1016/S1386-1425(00)00452-2

Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations

Jong Myung Lee
, Ludwik Adamowicz

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

10 Scopus citations

Abstract

The transition energies for the lowest energy π→π* electronic excitations are calculated with the complete active space self-consistent field method (CASSCF) and with the complete active space second-order perturbation theory method (CASPT2) for the linear cyano-substituted polyacetylene cations, H-C_n-CN⁺, n = 4-11, and NC-C_n-CN⁺, n = 2-10. These systems are models for an important class of interstellar species. We demonstrate the utility of the theoretical calculations in assigning the experimental spectra.

Original language	English (US)
Pages (from-to)	897-906
Number of pages	10
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	57
Issue number	4
DOIs	https://doi.org/10.1016/S1386-1425(00)00452-2
State	Published - Mar 15 2001

Keywords

Complete active space self-consistent field method (CASSCF)
Electronic excitations
Interstellar species
Polyacetylene cations
Transitions energies

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/S1386-1425(00)00452-2

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title = "Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations",

abstract = "The transition energies for the lowest energy π→π* electronic excitations are calculated with the complete active space self-consistent field method (CASSCF) and with the complete active space second-order perturbation theory method (CASPT2) for the linear cyano-substituted polyacetylene cations, H-Cn-CN+, n = 4-11, and NC-Cn-CN+, n = 2-10. These systems are models for an important class of interstellar species. We demonstrate the utility of the theoretical calculations in assigning the experimental spectra.",

keywords = "Complete active space self-consistent field method (CASSCF), Electronic excitations, Interstellar species, Polyacetylene cations, Transitions energies",

author = "\{Myung Lee\}, Jong and Ludwik Adamowicz",

note = "Funding Information: This work was supported in part by a grant from the National Science Foundation.",

year = "2001",

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doi = "10.1016/S1386-1425(00)00452-2",

language = "English (US)",

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pages = "897--906",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

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TY - JOUR

T1 - Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations

AU - Myung Lee, Jong

AU - Adamowicz, Ludwik

N1 - Funding Information: This work was supported in part by a grant from the National Science Foundation.

PY - 2001/3/15

Y1 - 2001/3/15

N2 - The transition energies for the lowest energy π→π* electronic excitations are calculated with the complete active space self-consistent field method (CASSCF) and with the complete active space second-order perturbation theory method (CASPT2) for the linear cyano-substituted polyacetylene cations, H-Cn-CN+, n = 4-11, and NC-Cn-CN+, n = 2-10. These systems are models for an important class of interstellar species. We demonstrate the utility of the theoretical calculations in assigning the experimental spectra.

AB - The transition energies for the lowest energy π→π* electronic excitations are calculated with the complete active space self-consistent field method (CASSCF) and with the complete active space second-order perturbation theory method (CASPT2) for the linear cyano-substituted polyacetylene cations, H-Cn-CN+, n = 4-11, and NC-Cn-CN+, n = 2-10. These systems are models for an important class of interstellar species. We demonstrate the utility of the theoretical calculations in assigning the experimental spectra.

KW - Complete active space self-consistent field method (CASSCF)

KW - Electronic excitations

KW - Interstellar species

KW - Polyacetylene cations

KW - Transitions energies

UR - https://www.scopus.com/pages/publications/0035866540

UR - https://www.scopus.com/pages/publications/0035866540#tab=citedBy

U2 - 10.1016/S1386-1425(00)00452-2

DO - 10.1016/S1386-1425(00)00452-2

M3 - Article

C2 - 11345262

AN - SCOPUS:0035866540

SN - 1386-1425

VL - 57

SP - 897

EP - 906

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

IS - 4

ER -

Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations

Abstract

Keywords

ASJC Scopus subject areas

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