Volume 33; Issue 3

Israel Journal of Chemistry

Volume 33; Issue 3

1

Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6-31G* and MP2/6-31G* Harmonic Frequencies

Pople, John A., Scott, Anthony P., Wong, Ming Wah, Radom, Leo

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 568 KB

english, 1993

2

Analytic Second Derivatives of the Potential Energy Surface

Handy, Nicholas C., Tozer, David J., Laming, Gregory J., Murray, Christopher W., Amos, Roger D.

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 1.17 MB

english, 1993

3

John A. Pople - Computational Chemistry Pioneer

Schaefer, Henry F.

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 420 KB

english, 1993

4

Barrier Widths and Tunneling in the Four-Centered Syn Elimination of H-X from Ethyl-X. The Role of Transition State Asymmetry

Wolfe, Saul, Kim, Chan-Kyung

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 722 KB

english, 1993

5

A GAUSSIAN-1 Type Ab Initio MO Study of the [CH 2 NO] + Potential Energy Surface. Theoretical Support for the Existence of Three Experimentally Distinguishable Isomers in the Gas Phase

Hrušák, Jan, Holthausen, Max C., Goldberg, Norman, Iraqi, Muhammad, Koch, Wolfram, Schwarz, Helmut

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 724 KB

english, 1993

6

Modelling Photochemical Reactivity of Organic Systems - A New Challenge to Quantum Computational Chemistry

Bernardi, Fernando, Olivucci, Massimo, Robb, Michael

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 1.15 MB

english, 1993

7

Transition Structures of the Electrocyclic Reactions of cis,cis,cis -1,3,5-Cyclooctatriene

Thomas, Bert E., Evanseck, Jeffrey D., Houk, Kendall N.

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 517 KB

english, 1993

8

Ab Initio Molecular Orbital Study of Electronic and Geometrical Structures of MCH 2+ Complex and its Reactivity with H 2 , Where M = Co, Rh, and Ir

Musaev, Djamaladdin G., Morokuma, Keiji

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 917 KB

english, 1993

9

Some Perspectives on Quantum Calculations

Davidson, Ernest R.

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 830 KB

english, 1993

10

Ethynylvinylidene

Collins, Charlene L., Hu, Ching-Han, Yamaguchi, Yukio, Schaefer, Henry F.

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 397 KB

english, 1993

11

Foreword by the Guest Editors

Apeloig, Yitzhak, Shaik, Sason

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 46 KB

english, 1993

12

Urea: Potential Functions, log P , and Free Energy of Hydration

Duffy, Erin M., Severance, Daniel L., Jorgensen, William L.

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 613 KB

english, 1993

13

The Lowest Singlet and Triplet States of o -Benzyne: Spin-Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries

Karadakov, Peter B., Gerratt, Joseph, Raos, Guido, Cooper, David L., Raimondi, Mario

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 1.04 MB

english, 1993