Volume 109; Issue 51

Journal of Physical Chemistry A

Volume 109; Issue 51

1

Influence of Multi-atom Bridging Ligands on the Electronic Structure and Magnetic Properties of Homodinuclear Titanium Molecules

Aikens, Christine M., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 737 KB

english, 2005

2

CLOPPA-IPPP Analysis of Electronic Mechanisms of Intermolecular 1hJ(A,H) and 2hJ(A,D) Spin−Spin Coupling Constants in Systems with D−H···A Hydrogen Bonds

Ruiz de Azúa, Martín C., Giribet, Claudia G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

3

Ab Initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken−Hush with Configuration-Interaction Singles

Chen, Hung-Cheng, Hsu, Chao-Ping

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 91 KB

english, 2005

4

Triangular Halogen Trimers. A DFT Study of the Structure, Cooperativity, and Vibrational Properties

Lu, Yunxiang, Zou, Jianwei, Wang, Hongqing, Yu, Qingsen, Zhang, Huaxin, Jiang, Yongjun

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 79 KB

english, 2005

5

Natural Energy Decomposition Analysis: Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters

Glendening, Eric D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 98 KB

english, 2005

6

Hydrolysis of Fluorosilanes: A Theoretical Study

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 334 KB

english, 2005

7

Size-Dependent Carbon Monoxide Adsorption on Neutral Gold Clusters

Veldeman, N., Lievens, P., Andersson, M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

8

Excited State Properties of 7-Hydroxy-4-methylcoumarin in the Gas Phase and in Solution. A Theoretical Study

Georgieva, I., Trendafilova, N., Aquino, A., Lischka, H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 463 KB

english, 2005

9

Nonresonant Optical Activity of Isolated Organic Molecules

Wilson, Shaun M., Wiberg, Kenneth B., Cheeseman, James R., Frisch, Michael J., Vaccaro, Patrick H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 350 KB

english, 2005

10

A Theoretical Study of 31 P NMR Chemical Shielding Models for Concentrated Phosphoric Acid Solution

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 53 KB

english, 2005

11

Theoretical Study of (CH···C) - Hydrogen Bonds in CH 4- n X n (X = F, Cl; n = 0, 1, 2) Systems Complexed with Their Homoconjugate and Heteroconjugate Carbanions

Chandra, Asit K., Zeegers-Huyskens, Thérèse

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

12

Graph Theory for Fused Cubic Clusters of Water Dodecamer

Shi, Qicun, Kais, Sabre, Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 341 KB

english, 2005

13

Accurate ab Initio Binding Energies of Alkaline Earth Metal Clusters

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 45 KB

english, 2005

14

Theoretical Study of the Stability of Lithium Atoms in α-Rhombohedral Boron

Hayami, Wataru, Tanaka, Takaho, Otani, Shigeki

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

15

Protonation Thermochemistry of Selected Hydroxy- and Methoxycarbonyl Molecules

Bouchoux, Guy, Leblanc, Danielle, Bertrand, William, McMahon, Terance B., Szulejko, Jan E., Berruyer-Penaud, Florence, Mó, Otilia, Yáñez, Manuel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 244 KB

english, 2005

16

Atmospheric Chemistry of Dimethyl Phosphonate, Dimethyl Methylphosphonate, and Dimethyl Ethylphosphonate

Aschmann, Sara M., Tuazon, Ernesto C., Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 135 KB

english, 2005

17

Rate Constant and Activation Energy Measurement for the Reaction of Atomic Hydrogen with Thiocyanate and Azide in Aqueous Solution

Mezyk, Stephen P., Bartels, David M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 61 KB

english, 2005

18

The Mechanism of Photochemical 1,3-Silyl Migration of Allylsilane

Takahashi, Masae

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 127 KB

english, 2005

19

Identifiability of Models for Intramolecular Two-State Excited-State Processes with Added Quencher and Coupled Species-Dependent Rotational Diffusion

Boens, Noël, Novikov, Eugene, Szubiakowski, Jacek P., Ameloot, Marcel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 116 KB

english, 2005

20

Singlet and Triplet Products of the Geminate Recombination of a Radical Pair with a Single Magnetic Nucleus ( I = 1/2)

Lukzen, N. N., Pedersen, J. B., Burshtein, A. I.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 159 KB

english, 2005

21

Coordination of ScO + and YO + by Multiple Ar, Kr, and Xe Atoms in Noble Gas Matrixes: A Matrix Isolation Infrared Spectroscopic and Theoretical Study

Zhao, Yanying, Gong, Yu, Chen, Mohua, Ding, Chuanfan, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

22

Study of the Dative Bond in 2-Aminoethoxydiphenyl Borate at Various Levels of Theory: Another Poor Performance of the B3LYP Method for B−N Dative Bonds

LeTourneau, Hilary A., Birsch, Randolph E., Korbeck, Glenn, Radkiewicz-Poutsma, Jennifer L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 187 KB

english, 2005

23

Quantum Chemical Study of the Mechanism of Reaction between NH (X 3 Σ - ) and H 2 , H 2 O, and CO 2 under Combustion Conditions

Mackie, John C., Bacskay, George B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 308 KB

english, 2005

24

Solvation Properties of N-Substituted Cis and Trans Amides Are Not Identical: Significant Enthalpy and Entropy Changes Are Revealed by the Use of Variable Temperature 1 H NMR in Aqueous and Chloroform Solutions and ab Initio Calculations

Troganis, Anastassios N., Sicilia, Emilia, Barbarossou, Klimentini, Gerothanassis, Ioannis P., Russo, Nino

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 124 KB

english, 2005

25

Direct Dynamics Study on the Hydrogen Abstraction Reaction CH 2 O + HO 2 → CHO + H 2 O 2

Li, Qian Shu, Zhang, Xin, Zhang, Shao Wen

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 226 KB

english, 2005

26

Dissociative Photodetachment Dynamics of Solvated Iodine Cluster Anions

Bowen, M. Shane, Becucci, Maurizio, Continetti, Robert E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 693 KB

english, 2005

27

Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Cobalt Porphyrins

Liao, Meng-Sheng, Watts, John D., Huang, Ming-Ju

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

28

Empty Level Structure in Phenyl and Benzyl Isocyanates

Modelli, Alberto, Jones, Derek

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

29

Phenyl-Coinage Metal (Ag, Au) Complexes: an Anion Photoelectron Spectroscopy and Density Functional Study

Sun, Shutao, Xing, Xiaopeng, Liu, Hongtao, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 461 KB

english, 2005

30

Time-Resolved EPR Study of the Photophysics and Photochemistry of 1-(3-(Methoxycarbonyl)propyl)-1-phenyl[6.6]C 61

Hamann, Thomas W., Srivatsan, Nagarajan, van Willigen, Hans

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

31

Ground- and Excited-State Double Proton Transfer in Lumichrome/Acetic Acid System: Theoretical and Experimental Approach

Sikorska, Ewa, Khmelinskii, Igor, Hoffmann, Marcin, Machado, Isabel F., Ferreira, Luis F. V., Dobek, Krzysztof, Karolczak, Jerzy, Krawczyk, Alina, Insińska-Rak, Małgorzata, Sikorski, Marek

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 263 KB

english, 2005

32

Density Functional Theoretical Investigation on Influence of Heterosubstitution and Benzannelation on the Thermal 6π Electrocyclization of cis -Cyclononatetraene

Elango, M., Subramanian, V.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 503 KB

english, 2005

33

Radical−Molecule Reactions HCO/HOC + C 2 H 2 : Mechanistic Study

Dong, Hao, Ding, Yi-hong, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 2.93 MB

english, 2005

34

B3LYP and MP2 Calculations of the Enthalpies of Hydrogen-Bonded Complexes of Methanol with Neutral Bases and Anions: Comparison with Experimental Data

Koné,, Mawa, Illien, Bertrand, Graton, Jérôme, Laurence, Christian

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 120 KB

english, 2005

35

Comment on “The Reaction of Acetylene with Hydroxyl Radicals”

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 9 KB

english, 2005

36

Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method with Multireference Quasidegenerate Perturbation Theory near a Conical Intersection and along a Photodissociation Coordinate in Ammonia

Nangia, Shikha, Truhlar, Donald G., McGuire, Michael J., Piecuch, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 63 KB

english, 2005

37

Atmospheric Chemistry of Propionaldehyde: Kinetics and Mechanisms of Reactions with OH Radicals and Cl Atoms, UV Spectrum, and Self-Reaction Kinetics of CH 3 CH 2 C(O)O 2 Radicals at 298 K

Le Crâne, Jean-Paul, Villenave, Eric, Hurley, Michael D., Wallington, Timothy J., Ball, James C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 297 KB

english, 2005

38

Charge Transfer Processes in Conjugated Triarylamine−Oligothiophene−Perylenemonoimide Dendrimers

Petrella, Andrea, Cremer, Jens, De Cola, Luisa, Bäuerle, Peter, Williams, René M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 285 KB

english, 2005

39

Electronic Structure of the Hydroxo and Methoxo Oxometalate Anions MO 3 (OH) - and MO 3 (OCH 3 ) - (M = Cr, Mo, and W)

Waters, Tom, Wang, Xue-Bin, Li, Shenggang, Kiran, Boggavarapu, Dixon, David A., Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 237 KB

english, 2005

40

Aromaticity in Stable Tiara Nickel Thiolates: Computational and Structural Analysis

Datta, Ayan, John, Neena S., Kulkarni, G. U., Pati, Swapan K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 223 KB

english, 2005

41

Reaction Path of UV Photolysis of Matrix Isolated Acetyl Cyanide: Formation and Identification of Ketenes, Zwitterion, and Keteneimine Intermediates

Guennoun, Z., Couturier-Tamburelli, I., Combes, S., Aycard, J. P., Piétri, N.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 278 KB

english, 2005

42

Intra- vs Intermolecular Photoinduced Electron Transfer Reactions of a Macrocyclic Donor−Acceptor Dyad

Moore, Evan G., Bernhardt, Paul V., Fürstenberg, Alexandre, Riley, Mark J., Vauthey, Eric

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 258 KB

english, 2005

43

Linear Dichroism in the X-ray Absorption Spectra of Linear n -Alkanes

Fu, Juxia, Urquhart, Stephen G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 395 KB

english, 2005

44

Free Electron Transfer from Xanthenyl- and Fluorenylsilanes (Me 3 or Ph 3 ) to Parent Solvent Radical Cations: Effects of Molecule Dynamics

Karakostas, Nikolaos, Naumov, Sergej, Siskos, Michael G., Zarkadis, Antonios K., Hermann, Ralf, Brede, Ortwin

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 393 KB

english, 2005

45

Vibrational Energy Flow Rates for cis - and trans -Stilbene Isomers in Solution

Cox, M. Jocelyn, Crim, F. Fleming

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 200 KB

english, 2005

46

Spectroscopy and Femtosecond Dynamics of 7- N , N -Diethylamino-3-hydroxyflavone. The Correlation of Dipole Moments among Various States To Rationalize the Excited-State Proton Transfer Reaction

Cheng, Yi-Ming, Pu, Shih-Chieh, Yu, Yueh-Chi, Chou, Pi-Tai, Huang,, Chen, Chao-Tsen, Li, Tsung-Hui, Hu, Wei-Ping

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 460 KB

english, 2005

47

Controversy on the First Ionization Potential of PuO 2 (Nearly) Settled by New Experimental Evidence

Capone, F., Colle, J. Y., Hiernaut, J. P., Ronchi, C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 267 KB

english, 2005

48

Theoretical Investigation of the Dihydrogen Bond Linking MH 2 with HCCRgF (M = Zn, Cd; Rg = Ar, Kr)

Solimannejad, Mohammad, Scheiner, Steve

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 39 KB

english, 2005

49

13 C NMR Relaxation Study of Molecular Motions in Tetraphenyltin and Tetra( p -tolyl)tin in Solution

Ng, Soon, Sathasivam, Renuka V., Lo, Kong-Mun, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 59 KB

english, 2005

50

Very Fast Tunneling in the Early Stage of Reaction Dynamics

Ushiyama, Hiroshi, Takatsuka, Kazuo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 154 KB

english, 2005

51

Intramolecular Hydrogen Bonding and Hydrogen Atom Abstraction in Gas-Phase Aliphatic Amine Radical Cations

Hammerum, Steen, Nielsen, Christian B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 97 KB

english, 2005

52

Syntheses, Structures, and Photoisomerization of ( E )- and ( Z )-2- tert -Butyl-9-(2,2,2-triphenylethylidene)fluorene

Barr, James W., Bell, Thomas W., Catalano, Vincent J., Cline, Joseph I., Phillips, Daniel J., Procupez, Rolando

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 112 KB

english, 2005

53

FTIR Studies of O( 3 P) Atom Reactions with CSe 2 , SCSe, and OCSe

Li, Shuping, Chwee, Tsz Sian, Fan, Wai Yip

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 138 KB

english, 2005