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1 of 24 |
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Author(s): Csaszar, AG; Czako, G;
Furtenbacher, T; Tennyson, J; Szalay, V; Shirin, SV; Zobov, NF; Polyansky, OL |
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Title: On equilibrium structures of the
water molecule |
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Source: JOURNAL OF CHEMICAL PHYSICS, 122
(21): Art. No. 214305 JUN 1 2005 |
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Record
2 of 24 |
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Author(s): Tokue, K; Yamasaki, K; Minamino,
S; Nanbu, S |
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Title: Theoretical transition
probabilities for the (A)over-tilde(2)A(1)-(N)over-tilde(2)B(1) system of
H2O+ and D2O+ and related Franck-Condon factors based on global potential
energy surfaces |
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Source: JOURNAL OF THEORETICAL &
COMPUTATIONAL CHEMISTRY, 4 (1): 225-245 MAR 2005 |
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Record
3 of 24 |
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Author(s): Diri, K; Myshakin, EM; Jordan,
KD |
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Title: On the contribution of
vibrational anharmonicity to the binding energies of water clusters |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (17): 4005-4009 MAY 5 2005 |
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Record
4 of 24 |
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Author(s): Del Monte, A; Manini, N;
Molinari, LG; Brivio, GP |
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Title: Low-energy unphysical saddle in
polynomial molecular potentials |
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Source: MOLECULAR PHYSICS, 103 (5):
689-696 MAR 10 2005 |
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Record
5 of 24 |
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Author(s): Czako, G; Furtenbacher, T;
Csaszar, AG; Szalay, V |
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Title: Variational vibrational
calculations using high-order anharmonic force fields |
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Source: MOLECULAR PHYSICS, 102 (23-24):
2411-2423 DEC 10 2004 |
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Record
6 of 24 |
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Author(s): Ruden, TA; Helgaker, T;
Jorgensen, P; Olsen, J |
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Title: Coupled-cluster connected
quadruples and quintuples corrections to the harmonic vibrational frequencies
and equilibrium bond distances of HF, N-2, F-2, and CO |
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Source: JOURNAL OF CHEMICAL PHYSICS, 121
(12): 5874-5884 SEP 22 2004 |
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Record
7 of 24 |
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Author(s): Schuurman, MS; Muir, SR; Allen,
WD; Schaefer, HF |
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Title: Toward subchemical accuracy in
computational thermochemistry: Focal point analysis of the heat of formation
of NCO and [H,N,C,O] isomers |
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Source: JOURNAL OF CHEMICAL PHYSICS, 120
(24): 11586-11599 JUN 22 2004 |
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Record
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Author(s): Butkovskaya, NI; Setser, DW |
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Title: Infrared chemiluminescence from
water-forming reactions: characterization of dynamics and mechanisms |
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Source: INTERNATIONAL REVIEWS IN
PHYSICAL CHEMISTRY, 22 (1): 1-72 JAN-MAR 2003 |
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Record
9 of 24 |
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Author(s): Lutz, HD |
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Title: Structure and strength of
hydrogen bonds in inorganic solids |
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Source: JOURNAL OF MOLECULAR STRUCTURE,
646 (1-3): 227-236 FEB 19 2003 |
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Record
10 of 24 |
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Author(s): Bernath, PF |
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Title: The spectroscopy of water
vapour: Experiment, theory and applications |
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Source: PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 4 (9): 1501-1509 2002 |
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Record
11 of 24 |
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Author(s): Atkinson, IA; Law, MM |
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Title: The anharmonic potential energy
surface of methyl fluoride |
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Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 58 (4): 873-885 Sp. Iss. SI MAR 1
2002 |
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Record
12 of 24 |
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Author(s): Quiney, HM; Barletta, P;
Tarczay, G; Csaszar, AG; Polyansky, OL; Tennyson, J |
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Title: Two-electron relativistic
corrections to the potential energy surface and vibration-rotation levels of
water |
|
Source: CHEMICAL PHYSICS LETTERS, 344
(3-4): 413-420 AUG 24 2001 |
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Record
13 of 24 |
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Author(s): Tarczay, G; Csaszar, AG;
Polyansky, OL; Tennyson, J |
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Title: Ab initio rovibrational
spectroscopy of hydrogen sulfide |
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Source: JOURNAL OF CHEMICAL PHYSICS, 115
(3): 1229-1242 JUL 15 2001 |
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Record
14 of 24 |
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Author(s): Casanueva, J; Fabian, JS; Diez,
E; Esteban, AL |
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Title: NMR spin-spin coupling constants
in water molecule: equilibrium and rovibrational values |
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Source: JOURNAL OF MOLECULAR STRUCTURE,
565: 449-454 Sp. Iss. SI MAY 30 2001 |
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Record
15 of 24 |
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Author(s): Perchard, JP |
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Title: Anharmonicity and hydrogen
bonding II - A near infrared study of water trapped in nitrogen matrix |
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Source: CHEMICAL PHYSICS, 266 (1):
109-124 MAY 1 2001 |
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Record
16 of 24 |
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Author(s): Gray, SK; Goldfield, EM |
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Title: Highly excited bound and
low-lying resonance states of H2O |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
105 (12): 2634-2641 MAR 29 2001 |
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Record
17 of 24 |
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Author(s): Aarset, K; Csaszar, AG; Sibert,
EL; Allen, WD; Schaefer, HF; Klopper, W; Noga, J |
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Title: Anharmonic force field,
vibrational energies, and barrier to inversion of SiH3- |
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Source: JOURNAL OF CHEMICAL PHYSICS, 112
(9): 4053-4063 MAR 1 2000 |
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Record
18 of 24 |
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Author(s): Tarczay, G; Csaszar, AG;
Klopper, W; Szalay, V; Allen, WD; Schaefer, HF |
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Title: The barrier to linearity of
water |
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Source: JOURNAL OF CHEMICAL PHYSICS, 110
(24): 11971-11981 JUN 22 1999 |
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Record
19 of 24 |
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Author(s): Del Bene, JE; Jordan, MJT |
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Title: Vibrational spectroscopy of the
hydrogen bond: an ab initio quantum-chemical perspective |
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Source: INTERNATIONAL REVIEWS IN
PHYSICAL CHEMISTRY, 18 (1): 119-162 JAN-MAR 1999 |
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Record
20 of 24 |
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Author(s): Low, GR; Kjaergaard, HG |
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Title: Calculation of OH-stretching
band intensities of the water dimer and trimer |
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Source: JOURNAL OF CHEMICAL PHYSICS, 110
(18): 9104-9115 MAY 8 1999 |
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Record
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Author(s): Herman, M; Lievin, J; Vander
Auwera, J; Campargue, A |
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Title: Advances in chemical physics -
Global and accurate vibration Hamiltonians from high-resolution molecular
spectroscopy - General introduction |
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Source: ADVANCES IN CHEMICAL PHYSICS,
VOL 108, 108: 1-+ 1999 |
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Book
series title:
ADVANCES IN CHEMICAL PHYSICS |
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Record
22 of 24 |
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Author(s): Polyansky, OL; Tennyson, J;
Zobov, NF |
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Title: Spectroscopy from first
principles: a breakthrough in water line assignments |
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Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 55 (3): 659-693 MAR 1999 |
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Record
23 of 24 |
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Author(s): Csaszar, AG; Kain, JS;
Polyansky, OL; Zobov, NF; Tennyson, J |
|
Title: Relativistic correction to the
potential energy surface and vibration-rotation levels of water |
|
Source: CHEMICAL PHYSICS LETTERS, 293
(3-4): 317-323 AUG 28 1998 |
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Record
24 of 24 |
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Author(s): Csaszar, AG; Allen, WD;
Schaefer, HF |
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Title: In pursuit of the ab initio
limit for conformational energy prototypes |
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Source: JOURNAL OF CHEMICAL PHYSICS, 108
(23): 9751-9764 JUN 15 1998 |