A new isotope effect on vibrational states: From hyperspherical modes of H2O to hyperellipsoidal modes of HOT

被引：1

作者：

Briggs, JS

Kades, E

Manz, J

Rost, JM

Schlier, C

Seiter, A

机构：

[1] MCKINSEY & CO INC,CH-8056 ZURICH,SWITZERLAND

[2] FREE UNIV BERLIN,FACHBEREICH CHEM,D-14195 BERLIN,GERMANY

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1996年 / 195卷

关键词：

H2O; HOT; isotope effect; vibrational modes; mode selectivity; quantum and semiclassical theory for molecular vibrations;

D O I：

10.1524/zpch.1996.195.Part_1_2.065

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Hyperspherical vibrational modes of H2O are distorted into hyperellipsoidal modes of HOT due to symmetry breaking by isotopic substitution. Hyperellipsoidal modes are characterized by vibrational wavefunctions which extend along ellipsoidal-type arcs which cross the dissociative bond coordinates OH, OT perpendicularly. Within the simple two-dimensional Thiele-Wilson model of HOT, we discover a large series of hyperellipsoidal modes which are characterized by v(3) = 9, 10, 11, ... nodes, indicating v(3), quanta in the vibrations along the ellipsoidal-type arcs. The start of this series at v(3) = 9 implies that hyperellipsoidal modes exist only for highly excited energies, greater than or equal to 3.4 eV above the vibrational ground-state. These quantum mechanical results are discovered first empirically, and then explained in terms of illuminating semiclassical and quantum theories.

引用

页码：65 / 88

页数：24

共 7 条

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[7] Negative Isotope Effect on the Superionic Transition Point and the Behavior of the SO4 v1-Internal Modes in K3H(SO4)2 and K3D(SO4)2
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