Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Manuela Merchán"'
Publikováno v:
The Journal of Physical Chemistry A. 107:5472-5478
The singlet → singlet and singlet → triplet electronic spectra of cycloocta-1,3,5,7-tetraene are studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbitals (ANOs) basis sets. The observed dip
Publikováno v:
The Journal of Physical Chemistry A. 106:631-640
The low-lying electronic states of tetrathiafulvalene (TTF) and its radical cation (TTF+) have been studied using the multistate extension of a multiconfigurational second-order perturbation method (MS−CASPT2). The minimum-energy equilibrium geomet
Publikováno v:
The Journal of Physical Chemistry A. 104:8593-8599
The singlet−singlet electronic spectrum of the anti conformer of n-tetrasilane has been studied using multiconfigurational wave functions (CASSCF), second-order perturbation theory (CASPT2), and its multi-state extension (MS-CASPT2), in conjunction
Publikováno v:
Chemical Physics Letters. 309:486-494
The electronic spectrum of styrene has been studied by using multiconfigurational second-order perturbation theory (CASPT2). The study includes geometry optimization of the ground state, the lowest triplet state, and the lowest singlet excited state.
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 55:433-446
The valence and Rydberg electronic excited singlet states of cis -stilbene have been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. The geometry of the lo
Publikováno v:
The Journal of Physical Chemistry A. 101:3478-3487
The electronic spectrum of trans-stilbene in the energy range up to 6 eV has been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. In all, 12 singlet and on
Publikováno v:
Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 36:311-316
The electronic spectrum of cyclopropene has been studied using multiconfigurational second-order perturbation theory (CASPT2) with extended ANO-type basis sets. The calculation comprises two valence states and the 3s, 3p, 3d members of the Rydberg se
Publikováno v:
The Journal of Physical Chemistry. 100:6484-6491
The complete active space (CAS) self-consistent field (SCF) method and multireference second-order perturbation theory (CASPT2) have been used to study the electronic spectrum of imidazole and the imidazolium ion. The calculations comprise a large nu
Publikováno v:
MERCHÁN, Manuela ; ROOS, Björn O. ; McDIAMID, Ruth ; XING, Xing. A combined theoretical and experimental determination of the electronic spectrum of acetone. En: Journal of Chemical Physics, 1997, vol. 104, no. 5
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
A combined ab initio and experimental investigation has been performed of the main features of the electronic spectrum of acetone. Vertical transition energies have been calculated from the ground to the ny→π∗, π→π∗, σ→π∗, and the n=
Autor:
Björn O. Roos, Manuela Merchán
Publikováno v:
Theoretica Chimica Acta. 92:227-239
The electronically excited states of formaldehyde are examined by means of multiconfigurational second-order perturbation (CASPT2) theory with extended ANO-type basis sets. The calculations comprised five valence excited states plus all singlet 3s, 3