Quantum rate constants for the H2 + OH reaction with the centrifugal sudden approximation
The cumulative reaction probability (CRP) has been calculated for the H2+OH " align="bottom"/>H2O+H in its full dimensionality by using the centrifugal sudden (CS) approximation for J > 0. The Bolt...
The cumulative reaction probability (CRP) has been calculated for the H2+OH " align="bottom"/>H2O+H in its full dimensionality by using the centrifugal sudden (CS) approximation for J > 0. The Bolt...
Quantum mechanical calculation of resonance tunneling in acetylene isomerization via the vinylidene intermediate
Microcanonical rate constants for the acetylene isomerization reaction have been computed using the direct cumulative reaction probability methodology of Seideman and Miller [J. Chem. Phys. 96, 4412 (...
Microcanonical rate constants for the acetylene isomerization reaction have been computed using the direct cumulative reaction probability methodology of Seideman and Miller [J. Chem. Phys. 96, 4412 (...
Structure, bonding, and energetics of C
isomers
J. Chem. Phys. 109, 87 (1998); doi:10.1063/1.476543
Issue Date: 1 July 1998
You are not logged in to this journal. Log in
Several isomers of C were studied with electron correlation methods and augmented, correlation-consistent basis sets. All are thermodynamically stable with respect to dissociation into C
and C
anions. Isomerization energies are less than 5 kcal/mol at the highest level of theory. Vertical and adiabatic electron detachment energies are positive for the D3h form of C. Linear, carbene, bridged-chain, and chain-ring isomers are considered as well. Feynman–Dyson amplitudes connecting dianionic and anionic states reveal extensive delocalization of the least bound electrons. ©1998 American Institute of Physics.
| History: | Received 5 February 1998; accepted 27 March 1998 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/109/87/1 |
| BUY THIS ARTICLE | (US$24) |
|
|
Connotea
CiteULike
del.icio.us
BibSonomy
KEYWORDS and PACS
carbon,
atomic clusters,
negative ions,
molecular configurations,
bonds (chemical),
electron correlations,
isomerisation,
electron detachment,
isomerism
- 36.40.Mr
Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters - 33.15.Bh
Molecular properties and interactions with photons Properties of molecules and molecular ions General molecular conformation and symmetry; stereochemistry - 82.30.Qt
Physical chemistry Specific chemical reactions; reaction mechanisms Isomerization and rearrangement - 33.15.Hp
Molecular properties and interactions with photons Properties of molecules and molecular ions Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics) - 31.25.Qm
Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for polyatomic molecules - YEAR: 1998
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (27)
For access to fully linked references, you need to log in.
For access to fully linked references, you need to Log in.
- A. I. Boldyrev, M. Gutowski, and J. Simons,
Acc. Chem. Res. 29, 497 (1996) , and references therein. - M. K. Scheller, R. N. Compton, and L. S. Cederbaum,
Science 270, 1160 (1995) . - S. N. Schauer, P. Williams, and R. N. Compton, Phys. Rev. Lett. 65, 625 (1990).
- H. Gnaser and H. Oechsner,
Nucl. Instrum. Methods Phys. Res. B 82, 518 (1993) . - D. Calabrese, A. M. Covington, and J. S. Thompson, J. Chem. Phys. 105, 2936 (1996).
- R. Middleton and J. Klein,
Nucl. Instrum. Methods Phys. Res. B 123, 532 (1997) . - L. H. Andersen, P. Hvelplund, D. Kella, P. H. Mokler, H. B. Pedersen, H. T. Schmidt, and L. Vejby-Christensen,
J. Phys. B 29, L643 (1996) . - D. Mathur, V. R. Bhardwaj, F. A. Rajgara, and C. P. Safvan,
Chem. Phys. Lett. 277, 558 (1997) . - K. S. Pitzer and E. Clementi,
J. Am. Chem. Soc. 81, 4477 (1959) ;
R. Hoffmann, - J. D. Watts and R. J. Bartlett, J. Chem. Phys. 97, 3445 (1992).
- L. Adamowicz, J. Chem. Phys. 95, 8669 (1991).
- T. Sommerfeld, M. K. Scheller, and L. S. Cederbaum,
Chem. Phys. Lett. 209, 216 (1993) . - T. Sommerfeld, M. K. Scheller, and L. S. Cederbaum,
J. Phys. Chem. 98, 8914 (1994) . - V. G. Zakrzewski and J. V. Ortiz, J. Chem. Phys. 102, 294 (1995).
- W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972);
- R. J. Bartlett,
Annu. Rev. Phys. Chem. 32, 359 (1981) , and references therein. - T. H. Dunning, J. Chem. Phys. 90, 1007 (1989);
- H. B. Schlegel, J. Chem. Phys. 84, 4530 (1986).
- J. V. Ortiz, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 1997), Vol. 2 p. 1.
- J. V. Ortiz, V. G. Zakrzewski, and O. Dolgounitcheva, in Conceptual Trends in Quantum Chemistry, edited by E. S. Kryachko (Kluwer, Dordrecht, 1997), Vol. 3, p. 465.
- W. von Niessen, J. Schirmer, and L. S. Cederbaum,
Comput. Phys. Rep. 1, 57 (1984) . - J. V. Ortiz, J. Chem. Phys. 104, 7599 (1996).
- G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
- K. Ragavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon,
Chem. Phys. Lett. 157, 479 (1989) . - M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. C. Binkley, D. J. Defrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 95, Revision B.2, Gaussian, Inc., Pittsburgh, PA, 1995.
- G. Schaftenaar, MOLDEN (CAOS/CAMM Center, The Netherlands, 1991).
- M. Enlow, J. V. Ortiz, and H. P. Lüthi,
Mol. Phys. 92, 441 (1997) .
S. J. Strickler and K. S. Pitzer, in Molecular Orbitals in Chemistry, Physics and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), p. 281.
