-
3
-
-
0348164027
-
-
J. Kommandeur, W. A. Majewski, W. L. Meerts, and D. W. Pratt, Annu. Rev. Phys. Chem. 38, 443 (1987).
-
(1987)
Annu. Rev. Phys. Chem.
, vol.38
, pp. 443
-
-
Kommandeur, J.1
Majewski, W.A.2
Meerts, W.L.3
Pratt, D.W.4
-
10
-
-
21144471201
-
-
G. T. Fraser, B. H. Pate, G. A. Bethardy, and D. S. Perry, J. Chem. Phys. 175, 223 (1993).
-
(1993)
J. Chem. Phys.
, vol.175
, pp. 223
-
-
Fraser, G.T.1
Pate, B.H.2
Bethardy, G.A.3
Perry, D.S.4
-
14
-
-
36449000542
-
-
J. E. Gambogi, E. R. T. Kerstel, K. K. Lehmann, and G. Scoles, J. Chem. Phys. 100, 2612 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2612
-
-
Gambogi, J.E.1
Kerstel, E.R.T.2
Lehmann, K.K.3
Scoles, G.4
-
23
-
-
2042525558
-
-
T. Carrington, Jr., L. M. Hubbard, H. F. Schaefer III, and W. H. Miller, J. Chem. Phys. 80, 4347 (1984).
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 4347
-
-
Carrington T., Jr.1
Hubbard, L.M.2
Schaefer H.F. III3
Miller, W.H.4
-
24
-
-
1542353743
-
-
K. Yamanouchi, N. Ikeda, S. Tsuchiya, D. M. Jonas, J. K. Lundberg, G. W. Adamson, and R. W. Field, J. Chem. Phys. 95, 6330 (1991).
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 6330
-
-
Yamanouchi, K.1
Ikeda, N.2
Tsuchiya, S.3
Jonas, D.M.4
Lundberg, J.K.5
Adamson, G.W.6
Field, R.W.7
-
28
-
-
0033593152
-
-
following paper
-
B. H. Pate, J. Chem. Phys. 110, 1990 (1999), following paper.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 1990
-
-
Pate, B.H.1
-
29
-
-
0000462776
-
-
third paper in this series
-
D. A. McWhorter, E. Hudspeth, and B. H. Pate, J. Chem. Phys. 110, 2000 (1999), third paper in this series.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2000
-
-
McWhorter, D.A.1
Hudspeth, E.2
Pate, B.H.3
-
31
-
-
0346903594
-
-
J. Murto, M. Rasanen, A. Aspiala, and L. Homanen, J. Mol. Struct.: THEOCHEM 92, 45 (1983).
-
(1983)
J. Mol. Struct.: THEOCHEM
, vol.92
, pp. 45
-
-
Murto, J.1
Rasanen, M.2
Aspiala, A.3
Homanen, L.4
-
33
-
-
0001932636
-
-
Munich
-
J. R. Durig, P. Klaeboe, G. A. Guirgis, L. Wang, and J. Liu, Z. Phys. Chem. (Munich) 191, 23 (1995).
-
(1995)
Z. Phys. Chem.
, vol.191
, pp. 23
-
-
Durig, J.R.1
Klaeboe, P.2
Guirgis, G.A.3
Wang, L.4
Liu, J.5
-
35
-
-
0000388548
-
-
J. Pourcin, M. Monnier, P. Verlaque, G. Davidovics, R. Lauricella, C. Colonna, and H. Bodot, J. Mol. Spectrosc. 109, 186 (1985).
-
(1985)
J. Mol. Spectrosc.
, vol.109
, pp. 186
-
-
Pourcin, J.1
Monnier, M.2
Verlaque, P.3
Davidovics, G.4
Lauricella, R.5
Colonna, C.6
Bodot, H.7
-
39
-
-
0006827793
-
-
C. C. Miller, L. A. Philips, A. M. Andrews, G. T. Fraser, B. H. Pate, and R. D. Suenram, J. Chem. Phys. 100, 831 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 831
-
-
Miller, C.C.1
Philips, L.A.2
Andrews, A.M.3
Fraser, G.T.4
Pate, B.H.5
Suenram, R.D.6
-
42
-
-
0000004107
-
-
S. Cupp, C. Y. Lee, D. McWhorter, and B. H. Pate, J. Chem. Phys. 109, 4302 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 4302
-
-
Cupp, S.1
Lee, C.Y.2
McWhorter, D.3
Pate, B.H.4
-
44
-
-
85034551399
-
-
-1 is calibrated using precisely known ground state combination differences in the infrared spectrum
-
-1 is calibrated using precisely known ground state combination differences in the infrared spectrum.
-
-
-
-
47
-
-
0347534340
-
-
J. D. Lewis, T. B. Mallory, T. H. Chao, and J. Laane, J. Mol. Struct. 12, 1978 (1972).
-
(1972)
J. Mol. Struct.
, vol.12
, pp. 1978
-
-
Lewis, J.D.1
Mallory, T.B.2
Chao, T.H.3
Laane, J.4
-
49
-
-
85034564237
-
-
The rotational spectrum was fit using the program developed by A. G. Maki at the NIST (private communication)
-
The rotational spectrum was fit using the program developed by A. G. Maki at the NIST (private communication).
-
-
-
-
51
-
-
85034537726
-
-
See AIP Document No. E-PAPS-JCPSA6-110-001904 for a listing of observed infrared and microwave transitions. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/ epaps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax: 516-576-2223.
-
-
-
-
53
-
-
85034550227
-
-
Because we observe no obvious separation between the IVR multiplets from the two bright states, we expect that the lifetimes are at most a factor of 2 too short
-
Because we observe no obvious separation between the IVR multiplets from the two bright states, we expect that the lifetimes are at most a factor of 2 too short.
-
-
-
-
55
-
-
85034531092
-
-
note
-
Technically, we are assigning the torsional states only as G (gauche) or T (trans) (i.e., only the behavior with respect to the C-C torsion). It is not known whether the structures other than the Gg′ and Tt are stable. Spectroscopic evidence exists only for a stable Gg′ and Tt structure so we have used these labels for the torsional states.
-
-
-
-
56
-
-
85034557530
-
-
Gaussian, Inc., Pittsburgh, Pennsylvania
-
GAUSSIAN 94 calculations in the HF/6-311G** basis set. GAUSSIAN 94 (Revision D.1), M. J. Frisch, G. W. Trucks, 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. Ragavachari, M. A. Al-Laham, V. G. Kakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chem, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, Gaussian, Inc., Pittsburgh, Pennsylvania, 1995.
-
(1995)
GAUSSIAN 94 Calculations in the HF/6-311G** Basis Set. GAUSSIAN 94 (Revision D.1)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Petersson, G.A.9
Montgomery, J.A.10
Ragavachari, K.11
Al-Laham, M.A.12
Kakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chem, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzales, C.34
Pople, J.A.35
more..
-
58
-
-
85034562523
-
-
Ph.D. Thesis, University of Virginia, August
-
The details of this calculation can be found in David A McWhorter, Ph.D. Thesis, University of Virginia, August 1998.
-
(1998)
-
-
McWhorter, D.A.1
-
60
-
-
85034540678
-
-
note
-
This method for calculating the states density is equivalent to the formula ρ = (N - 1)/ΔE, where N is the number of components in the IVR multiplet and ΔE is the energy separation between the first and last eigenstates in the IVR multiplet.
-
-
-
-
62
-
-
85034539911
-
-
note
-
31 rotational levels of the ground state is 81 MHz.
-
-
-
-
63
-
-
85034560483
-
-
note
-
21) interfering in the infrared spectrum. However, the b-type transition dipole moment is approximately ten times weaker than the c-type transition dipole moment.
-
-
-
-
65
-
-
85034555484
-
-
note
-
-1. The cross-coupling terms are chosen from a Gaussian distribution with a mean of zero and a variable standard deviation. The infrared spectrum is calculated by selecting a single Gg′ state as the bright state. A signal to noise cutoff of 200:1 is used to filter the calculated spectrum, better simulating an experimental spectrum. The normalized level spacing distribution for a set of 30 different samples of the Hamiltonian is compared to the experimental distribution.
-
-
-
-
66
-
-
34547346865
-
-
T. A. Brody, J. Flores, J. B. French, P. A. Mello, A. Pandey, and S. S. M. Wong, Rev. Mod. Phys. 53, 385 (1981).
-
(1981)
Rev. Mod. Phys.
, vol.53
, pp. 385
-
-
Brody, T.A.1
Flores, J.2
French, J.B.3
Mello, P.A.4
Pandey, A.5
Wong, S.S.M.6
-
67
-
-
0348164015
-
-
Wiley, New York
-
C. Cohen-Tanoudji, B. Diu, and F. Laloe, Quantum Mechanics (Wiley, New York, 1977), Vol. 2, pp. 1299-1301.
-
(1977)
Quantum Mechanics
, vol.2
, pp. 1299-1301
-
-
Cohen-Tanoudji, C.1
Diu, B.2
Laloe, F.3
|