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1

Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals

Joseph Ivanic, Gregory J. Atchity, Klaus Ruedenberg

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 408 KB

english, 2008

2

Determination of diabatic states through enforcement of configurational uniformity

Gregory J. Atchity, Klaus Ruedenberg

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 1.05 MB

english, 1997

3

Potential energy surfaces near intersections

Atchity, Gregory J., Xantheas, Sotirios S., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.48 MB

english, 1991

4

Violation of the weak noncrossing rule between totally symmetric closed-shell states in the valence-isoelectronic series O[sub 3], S[sub 3], SO[sub 2], and S[sub 2]O

Ivanic, Joseph, Atchity, Gregory J., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 521 KB

english, 1997

5

Potential energy surfaces of ozone. I

Xantheas, Sotiris S., Atchity, Gregory J., Elbert, Stephen T., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.68 MB

english, 1991

6

A quantum chemical determination of diabatic states

Ruedenberg, Klaus, Atchity, Gregory J.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 643 KB

english, 1993

7

Book review

Gregory J. Atchity

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1995

Language:

english

File:

PDF, 64 KB

english, 1995

8

A local understanding of the quantum chemical geometric phase theorem in terms of diabatic states

Atchity, Gregory J., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 380 KB

english, 1999

9

Quadratic steepest descent on potential energy surfaces. III. Minima seeking along steepest descent lines

Sun, Jun-Qiang, Ruedenberg, Klaus, Atchity, Gregory J.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 624 KB

english, 1993

10

Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low-lying closed-shell adiabatic singlets of like symmetry in ozone

Atchity, Gregory J., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 961 KB

english, 1993

11

Orbital transformations and configurational transformations of electronic wavefunctions

Atchity, Gregory J., Ruedenberg, Klaus

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 353 KB

english, 1999