Journal ArticleDOI
Resonance Raman spectroscopy of butadiene: Demonstration of a 2 1Ag state below the 1 1Bu V state
Reads0
Chats0
TLDR
The 2 1 A g state of butadiene lies between 5.4 and 5.8 eV, below the 1 1 B u state at 5.3 eV as discussed by the authors.About:
This article is published in Chemical Physics Letters.The article was published on 1985-03-22. It has received 79 citations till now. The article focuses on the topics: Resonance Raman spectroscopy & Coherent anti-Stokes Raman spectroscopy.read more
Citations
More filters
Journal ArticleDOI
Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory.
TL;DR: The efficient implementation strategy that makes XMCQDPT2 an especially useful general-purpose tool in the high-level modeling of small to large molecular systems is described.
Journal ArticleDOI
Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene
TL;DR: In this paper, a new quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to the molecules ethene, trans‐1,3‐butadiene, and trans‐trans‐1.3,5−hexatriene.
Journal ArticleDOI
The low‐lying electronic excitations in long polyenes: A PPP‐MRD‐CI study
Paul Tavan,Klaus Schulten +1 more
TL;DR: In this article, a multireference double excitation configuration interaction method (MRD•CI) was presented for polyenes with up to 16 π electrons. But the complexity of such calculations is high.
Journal ArticleDOI
Metal carbonyl photochemistry in organic solvents: Femtosecond transient absorption and preliminary resonance Raman spectroscopy
Alan G. Joly,Keith A. Nelson +1 more
TL;DR: In this paper, the role of solvent in elementary chemical reactions using femtosecond transient absorption spectroscopy was studied using femto-condient transient absorption (FTE) spectrograms.
Book ChapterDOI
Theoretical Studies of the Electronic Spectra of Organic Molecules
TL;DR: The complete active space (CAS) SCF method in conjunction with multiconfigurational second-order perturbation theory has been used to study the electronic spectra of a large number of molecules, including polyenes from ethene to octatetraene (cis-and trans-forms); a number of cyclic pentadienes; norbornadiene; benzene, phenol, phosphabenzene, and the azabenzenes; free base porphin; and the nucleic acid base monomers cytosine
References
More filters
Journal ArticleDOI
On the origin of a low-lying forbidden transition in polyenes and related molecules
Klaus Schulten,Martin Karplus +1 more
TL;DR: In this paper, it was shown that the inclusion of double-excited configurations in semi-empirical and a priori calculations of polyenes leads to a significant alteration of the spectrum.
Journal ArticleDOI
Linear Polyene Electronic Structure and Spectroscopy
Bruce S. Hudson,Bryan E. Kohler +1 more
TL;DR: A linear polyene is a chain of conjugated carbon-carbon double bonds with an unbranched n-electron system as mentioned in this paper, which is a type of polyenes.
Journal ArticleDOI
Correlation effects in the spectra of polyenes
TL;DR: In this paper, PPPP-SCF-CI calculations were carried out to describe the electron correlation in the excited singlet π,π* states of the polyacenes [C4n+2H2n+4], and the results led to the following: (1) new excited states entailing the promotion of two electrons from the ground state (some of them predicted previously by other authors), and (2) a partial reordering of those (well-known) excited states already accounted for by a S•CI representation.
Journal ArticleDOI
The 2 1Ag–1 1Bu energy gap in the polyenes: An extended configuration interaction study
Paul Tavan,Klaus Schulten +1 more
TL;DR: In this paper, the authors extended the CI expansion to include triple and quadruple excitations for the polyene series CnHn+2' n=4,6,8,10,12 and n= 4, 6, 8, 10, respectively.
Journal ArticleDOI
High-resolution one and two photon excitation spectra of trans, trans-1,3,5,7-octatetraene
TL;DR: One and two photon excitation spectra for the lowest energy singlet transition of trans, trans 1,3,5,7•octatetraene in n‐octane at 4.2 K (0−0 at 28 56l cm−1) have been measured and analyzed.
Related Papers (5)
Electron impact study of the energy levels of trans‐1,3‐butadiene: II. Detailed analysis of valence and Rydberg transitions
John P. Doering,Ruth McDiarmid +1 more