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Titolo:
A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2
Autore:
Woodcock, HL; Wesolowski, SS; Yamaguchi, Y; Schaefer, HF;
Indirizzi:
Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA Univ Georgia Athens GA USA 30602 putat Quantum Chem, Athens, GA 30602 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 20, volume: 105, anno: 2001,
pagine: 5037 - 5045
SICI:
1089-5639(20010524)105:20<5037:ASSOT(>2.0.ZU;2-S
Fonte:
ISI
Lingua:
ENG
Soggetto:
HARMONIC VIBRATIONAL FREQUENCIES; GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; ENERGY 1ST DERIVATIVES; HARTREE-FOCK THEORY; SPACE SCF METHOD; WAVE-FUNCTIONS; CONFIGURATION-INTERACTION; ELECTRONIC STATES; INFRARED INTENSITIES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
64
Recensione:
Indirizzi per estratti:
Indirizzo: Schaefer, HF Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USAUniv Georgia Athens GA USA 30602 Chem, Athens, GA 30602 USA
Citazione:
H.L. Woodcock et al., "A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2", J PHYS CH A, 105(20), 2001, pp. 5037-5045

Abstract

The three lowest-lying electronic states of PH2, (X) over tilde B-2(1), (A) over tilde (2) A(1), and (B) over tilde B-2(2), have been investigated systematically using ab initio electronic structure theory. The SCF, CASSCF, CISD, CASSCF-SOCI, CCSD, and CCSD(T) levels of theory have been employed todetermine total energies, equilibrium structures, and physical properties,including dipole moments, harmonic vibrational frequencies, and infrared intensities. The predicted geometries and physical properties of the two lowest states of PH2 are in good agreement with available experimental results. At the CCSD(T) level of theory with the correlation-consistent quadruple-xi basis set (cc-pVQZ), the (A) over tilde (2)A(1) State of PH2 has a largebond angle of 121.9 degrees and is predicted to lie 52.2 kcal/mol (2.26 eV, 18 300 cm(-1)) above the ground state. This is in excellent agreement with the experimental To values of 52.26 kcal/mol (2.266 eV, 18 276.59 cm(-1))and 52.08 kcal/mol (2.258 eV, 18 215 cm(-1)). The second excited electronic state (B 2B2), not studied previously, was predicted to possess an unusual acute HPH angle of 29.1 degrees and a theoretical T-0 value of 71.3 kcal/mol (3.09 eV, 24 900 cm(-1)) relative to the ground state.

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Documento generato il 10/04/20 alle ore 13:43:56